1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea

C16H21ClN4O2 — CID 75391083

IUPAC1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCOc1ccc(Cl)cc1CCNC(=O)NCc1cnn(C)c1C
InChIInChI=1S/C16H21ClN4O2/c1-11-13(10-20-21(11)2)9-19-16(22)18-7-6-12-8-14(17)4-5-15(12)23-3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,18,19,22)
InChIKeyIBJVDSPRJJSUNC-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.43
Rot. Bonds6

About 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea

1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 75391083) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
PubChem CID75391083
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCOc1ccc(Cl)cc1CCNC(=O)NCc1cnn(C)c1C
InChIInChI=1S/C16H21ClN4O2/c1-11-13(10-20-21(11)2)9-19-16(22)18-7-6-12-8-14(17)4-5-15(12)23-3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,18,19,22)
InChIKeyIBJVDSPRJJSUNC-UHFFFAOYSA-N
XLogP2.43
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea (CID 75391083) is 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea is COc1ccc(Cl)cc1CCNC(=O)NCc1cnn(C)c1C.
What is the InChIKey of 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The InChIKey is IBJVDSPRJJSUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-11-13(10-20-21(11)2)9-19-16(22)18-7-6-12-8-14(17)4-5-15(12)23-3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 336.82 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 75391083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).