1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea

C19H17ClN4O — CID 99810590

IUPAC1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea
SMILESO=C(Nc1ccn(-c2ccccc2)n1)N[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN4O/c20-14-6-4-5-13(11-14)16-12-17(16)21-19(25)22-18-9-10-24(23-18)15-7-2-1-3-8-15/h1-11,16-17H,12H2,(H2,21,22,23,25)/t16-,17+/m1/s1
InChIKeyAEELIOIYEXJNHI-SJORKVTESA-N
MW352.83 g/mol
LogP4.20
Rot. Bonds4

About 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea

1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea (PubChem CID 99810590) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea
PubChem CID99810590
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea
SMILESO=C(Nc1ccn(-c2ccccc2)n1)N[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN4O/c20-14-6-4-5-13(11-14)16-12-17(16)21-19(25)22-18-9-10-24(23-18)15-7-2-1-3-8-15/h1-11,16-17H,12H2,(H2,21,22,23,25)/t16-,17+/m1/s1
InChIKeyAEELIOIYEXJNHI-SJORKVTESA-N
XLogP4.20
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea?
The IUPAC name of 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea (CID 99810590) is 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea is O=C(Nc1ccn(-c2ccccc2)n1)N[C@H]1C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea?
The InChIKey is AEELIOIYEXJNHI-SJORKVTESA-N. The full InChI is InChI=1S/C19H17ClN4O/c20-14-6-4-5-13(11-14)16-12-17(16)21-19(25)22-18-9-10-24(23-18)15-7-2-1-3-8-15/h1-11,16-17H,12H2,(H2,21,22,23,25)/t16-,17+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea?
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea has a molecular weight of 352.83 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-(1-phenylpyrazol-3-yl)urea is sourced from PubChem (CID 99810590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).