1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea

C16H15ClN6O — CID 95776857

IUPAC1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea
SMILESC[C@H](NC(=O)Nc1cnn(-c2ncccn2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN6O/c1-11(12-3-5-13(17)6-4-12)21-16(24)22-14-9-20-23(10-14)15-18-7-2-8-19-15/h2-11H,1H3,(H2,21,22,24)/t11-/m0/s1
InChIKeyQMUYDCPJKFDBOQ-NSHDSACASA-N
MW342.79 g/mol
LogP3.20
Rot. Bonds4

About 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea

1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea (PubChem CID 95776857) has the molecular formula C16H15ClN6O and a molecular weight of 342.79 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea
PubChem CID95776857
Molecular FormulaC16H15ClN6O
Molecular Weight342.79 g/mol
Exact Mass342.10
IUPAC Name1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea
SMILESC[C@H](NC(=O)Nc1cnn(-c2ncccn2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN6O/c1-11(12-3-5-13(17)6-4-12)21-16(24)22-14-9-20-23(10-14)15-18-7-2-8-19-15/h2-11H,1H3,(H2,21,22,24)/t11-/m0/s1
InChIKeyQMUYDCPJKFDBOQ-NSHDSACASA-N
XLogP3.20
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea?
The IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea (CID 95776857) is 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea is C[C@H](NC(=O)Nc1cnn(-c2ncccn2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea?
The InChIKey is QMUYDCPJKFDBOQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClN6O/c1-11(12-3-5-13(17)6-4-12)21-16(24)22-14-9-20-23(10-14)15-18-7-2-8-19-15/h2-11H,1H3,(H2,21,22,24)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea?
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea has a molecular weight of 342.79 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea is sourced from PubChem (CID 95776857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).