1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea

C26H31Cl2N5O4 — CID 74767530

IUPAC1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H]2CNCCO2)nn1-c1ccccc1
InChIInChI=1S/C26H31Cl2N5O4/c1-17-24(31-26(34)30-23-14-22(28)21(27)13-18(23)7-6-11-35-2)33(19-8-4-3-5-9-19)32-25(17)37-16-20-15-29-10-12-36-20/h3-5,8-9,13-14,20,29H,6-7,10-12,15-16H2,1-2H3,(H2,30,31,34)/t20-/m1/s1
InChIKeyMIAPWZBKQNHRJZ-HXUWFJFHSA-N
MW548.47 g/mol
LogP5.08
Rot. Bonds10

About 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea (PubChem CID 74767530) has the molecular formula C26H31Cl2N5O4 and a molecular weight of 548.47 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
PubChem CID74767530
Molecular FormulaC26H31Cl2N5O4
Molecular Weight548.47 g/mol
Exact Mass547.18
IUPAC Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H]2CNCCO2)nn1-c1ccccc1
InChIInChI=1S/C26H31Cl2N5O4/c1-17-24(31-26(34)30-23-14-22(28)21(27)13-18(23)7-6-11-35-2)33(19-8-4-3-5-9-19)32-25(17)37-16-20-15-29-10-12-36-20/h3-5,8-9,13-14,20,29H,6-7,10-12,15-16H2,1-2H3,(H2,30,31,34)/t20-/m1/s1
InChIKeyMIAPWZBKQNHRJZ-HXUWFJFHSA-N
XLogP5.08
TPSA98.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.47
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride
CID 74767535
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride
CID 74767444
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
CID 74767205
5-[[4,5-dichloro-2-(3-methoxypropyl)phenyl]carbamoylamino]-4-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-3-carboxamide
CID 74767281
4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;methanamine;N-[4-methyl-3-(morpholin-2-ylmethoxy)-1-phenylpyrazol-5-yl]formamide
CID 144629271
[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea
CID 144629265
1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-3-ylmethoxy)pyrazol-5-yl]urea
CID 90156123
1-[(2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
CID 158448195
1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11955457
carbonyl difluoride;1-[[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea
CID 160659974
[4-chloro-5-methyl-2-(morpholin-2-ylmethoxy)phenyl]urea
CID 175102122
N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide
CID 11956094

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea (CID 74767530) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H]2CNCCO2)nn1-c1ccccc1.
What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea?
The InChIKey is MIAPWZBKQNHRJZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31Cl2N5O4/c1-17-24(31-26(34)30-23-14-22(28)21(27)13-18(23)7-6-11-35-2)33(19-8-4-3-5-9-19)32-25(17)37-16-20-15-29-10-12-36-20/h3-5,8-9,13-14,20,29H,6-7,10-12,15-16H2,1-2H3,(H2,30,31,34)/t20-/m1/s1.
What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea?
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea has a molecular weight of 548.47 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74767530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).