1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea

C18H17ClN4O2 — CID 68563884

IUPAC1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2Cl)c1
InChIInChI=1S/C18H17ClN4O2/c1-25-15-4-2-3-12(7-15)9-20-18(24)23-17-6-5-13(8-16(17)19)14-10-21-22-11-14/h2-8,10-11H,9H2,1H3,(H,21,22)(H2,20,23,24)
InChIKeyGXUAVIYBWDGYOJ-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.06
Rot. Bonds5

About 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea

1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 68563884) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID68563884
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2Cl)c1
InChIInChI=1S/C18H17ClN4O2/c1-25-15-4-2-3-12(7-15)9-20-18(24)23-17-6-5-13(8-16(17)19)14-10-21-22-11-14/h2-8,10-11H,9H2,1H3,(H,21,22)(H2,20,23,24)
InChIKeyGXUAVIYBWDGYOJ-UHFFFAOYSA-N
XLogP4.06
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea (CID 68563884) is 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2Cl)c1.
What is the InChIKey of 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is GXUAVIYBWDGYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-25-15-4-2-3-12(7-15)9-20-18(24)23-17-6-5-13(8-16(17)19)14-10-21-22-11-14/h2-8,10-11H,9H2,1H3,(H,21,22)(H2,20,23,24).
What are the key properties of 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 356.81 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 68563884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).