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

C28H35Cl2N5O3 — CID 74767284

IUPAC1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H]2CCCN(C)C2)nn1-c1ccccc1
InChIInChI=1S/C28H35Cl2N5O3/c1-19-26(32-28(36)31-25-16-24(30)23(29)15-21(25)10-8-14-37-3)35(22-11-5-4-6-12-22)33-27(19)38-18-20-9-7-13-34(2)17-20/h4-6,11-12,15-16,20H,7-10,13-14,17-18H2,1-3H3,(H2,31,32,36)/t20-/m0/s1
InChIKeyHBUIYMJZOZMUNX-FQEVSTJZSA-N
MW560.53 g/mol
LogP6.43
Rot. Bonds10

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

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea (PubChem CID 74767284) has the molecular formula C28H35Cl2N5O3 and a molecular weight of 560.53 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea
PubChem CID74767284
Molecular FormulaC28H35Cl2N5O3
Molecular Weight560.53 g/mol
Exact Mass559.21
IUPAC Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H]2CCCN(C)C2)nn1-c1ccccc1
InChIInChI=1S/C28H35Cl2N5O3/c1-19-26(32-28(36)31-25-16-24(30)23(29)15-21(25)10-8-14-37-3)35(22-11-5-4-6-12-22)33-27(19)38-18-20-9-7-13-34(2)17-20/h4-6,11-12,15-16,20H,7-10,13-14,17-18H2,1-3H3,(H2,31,32,36)/t20-/m0/s1
InChIKeyHBUIYMJZOZMUNX-FQEVSTJZSA-N
XLogP6.43
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea (CID 74767284) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-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-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H]2CCCN(C)C2)nn1-c1ccccc1.
What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea?
The InChIKey is HBUIYMJZOZMUNX-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H35Cl2N5O3/c1-19-26(32-28(36)31-25-16-24(30)23(29)15-21(25)10-8-14-37-3)35(22-11-5-4-6-12-22)33-27(19)38-18-20-9-7-13-34(2)17-20/h4-6,11-12,15-16,20H,7-10,13-14,17-18H2,1-3H3,(H2,31,32,36)/t20-/m0/s1.
What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea?
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea has a molecular weight of 560.53 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74767284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).