1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine

C42H54FN11O4 — CID 145191677

IUPAC1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine
SMILESCC.CNc1cc(-c2ccncc2)[nH]n1.COc1cccc(CN(CCN(C)C)C(=O)Nc2cc(-c3ccncc3)[nH]n2)c1.O=CNC(CCO)c1cccc(F)c1
InChIInChI=1S/C21H26N6O2.C10H12FNO2.C9H10N4.C2H6/c1-26(2)11-12-27(15-16-5-4-6-18(13-16)29-3)21(28)23-20-14-19(24-25-20)17-7-9-22-10-8-17;11-9-3-1-2-8(6-9)10(4-5-13)12-7-14;1-10-9-6-8(12-13-9)7-2-4-11-5-3-7;1-2/h4-10,13-14H,11-12,15H2,1-3H3,(H2,23,24,25,28);1-3,6-7,10,13H,4-5H2,(H,12,14);2-6H,1H3,(H2,10,12,13);1-2H3
InChIKeyZQCUINRXIZJKMS-UHFFFAOYSA-N
MW795.97 g/mol
LogP6.61
Rot. Bonds15

About 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine

1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine (PubChem CID 145191677) has the molecular formula C42H54FN11O4 and a molecular weight of 795.97 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine
PubChem CID145191677
Molecular FormulaC42H54FN11O4
Molecular Weight795.97 g/mol
Exact Mass795.43
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine
SMILESCC.CNc1cc(-c2ccncc2)[nH]n1.COc1cccc(CN(CCN(C)C)C(=O)Nc2cc(-c3ccncc3)[nH]n2)c1.O=CNC(CCO)c1cccc(F)c1
InChIInChI=1S/C21H26N6O2.C10H12FNO2.C9H10N4.C2H6/c1-26(2)11-12-27(15-16-5-4-6-18(13-16)29-3)21(28)23-20-14-19(24-25-20)17-7-9-22-10-8-17;11-9-3-1-2-8(6-9)10(4-5-13)12-7-14;1-10-9-6-8(12-13-9)7-2-4-11-5-3-7;1-2/h4-10,13-14H,11-12,15H2,1-3H3,(H2,23,24,25,28);1-3,6-7,10,13H,4-5H2,(H,12,14);2-6H,1H3,(H2,10,12,13);1-2H3
InChIKeyZQCUINRXIZJKMS-UHFFFAOYSA-N
XLogP6.61
TPSA189.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.97
LogP ≤ 56.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine with MolForge

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Related Compounds

1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555167
1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044906
1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555168
1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555169
US9896435, Example 6
CID 76284966
1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536173
1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536180
US10640495, Example I-308
CID 135230334
US10640495, Example I-354
CID 135230340
US10640495, Example I-323
CID 135230563
US10640495, Example I-515
CID 135230635
2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(3-methoxyphenyl)-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 25213010

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine (CID 145191677) is 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine is CC.CNc1cc(-c2ccncc2)[nH]n1.COc1cccc(CN(CCN(C)C)C(=O)Nc2cc(-c3ccncc3)[nH]n2)c1.O=CNC(CCO)c1cccc(F)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine?
The InChIKey is ZQCUINRXIZJKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2.C10H12FNO2.C9H10N4.C2H6/c1-26(2)11-12-27(15-16-5-4-6-18(13-16)29-3)21(28)23-20-14-19(24-25-20)17-7-9-22-10-8-17;11-9-3-1-2-8(6-9)10(4-5-13)12-7-14;1-10-9-6-8(12-13-9)7-2-4-11-5-3-7;1-2/h4-10,13-14H,11-12,15H2,1-3H3,(H2,23,24,25,28);1-3,6-7,10,13H,4-5H2,(H,12,14);2-6H,1H3,(H2,10,12,13);1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine?
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine has a molecular weight of 795.97 g/mol, XLogP of 6.61, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)urea;ethane;N-[1-(3-fluorophenyl)-3-hydroxypropyl]formamide;N-methyl-5-pyridin-4-yl-1H-pyrazol-3-amine is sourced from PubChem (CID 145191677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).