1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea

C25H31N5O2 — CID 68563892

IUPAC1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea
SMILESCOc1cccc(CN(CCCN2CCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C25H31N5O2/c1-32-24-7-4-6-20(16-24)19-30(15-5-14-29-12-2-3-13-29)25(31)28-23-10-8-21(9-11-23)22-17-26-27-18-22/h4,6-11,16-18H,2-3,5,12-15,19H2,1H3,(H,26,27)(H,28,31)
InChIKeyNVKYTICRJOAXIM-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.61
Rot. Bonds9

About 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea

1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea (PubChem CID 68563892) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea
PubChem CID68563892
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea
SMILESCOc1cccc(CN(CCCN2CCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C25H31N5O2/c1-32-24-7-4-6-20(16-24)19-30(15-5-14-29-12-2-3-13-29)25(31)28-23-10-8-21(9-11-23)22-17-26-27-18-22/h4,6-11,16-18H,2-3,5,12-15,19H2,1H3,(H,26,27)(H,28,31)
InChIKeyNVKYTICRJOAXIM-UHFFFAOYSA-N
XLogP4.61
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 117077542
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
1-[(3-methoxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565455
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea
CID 146418360
1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077800
N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 57402103
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565165
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene
CID 143949628
3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 68563409
1-benzyl-1-(2-hydroxyethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565003
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562576
1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
CID 68564066

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea (CID 68563892) is 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea is COc1cccc(CN(CCCN2CCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is NVKYTICRJOAXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-32-24-7-4-6-20(16-24)19-30(15-5-14-29-12-2-3-13-29)25(31)28-23-10-8-21(9-11-23)22-17-26-27-18-22/h4,6-11,16-18H,2-3,5,12-15,19H2,1H3,(H,26,27)(H,28,31).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea?
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 433.56 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 68563892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).