1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea

C16H17ClF2N4O — CID 136554209

IUPAC1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
SMILESCc1cc(NC(=O)NCCC2CC2(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C16H17ClF2N4O/c1-10-7-14(22-23(10)13-4-2-3-12(17)8-13)21-15(24)20-6-5-11-9-16(11,18)19/h2-4,7-8,11H,5-6,9H2,1H3,(H2,20,21,22,24)
InChIKeyWMVBXIGKBQIIRG-UHFFFAOYSA-N
MW354.79 g/mol
LogP4.00
Rot. Bonds5

About 1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea

1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea (PubChem CID 136554209) has the molecular formula C16H17ClF2N4O and a molecular weight of 354.79 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
PubChem CID136554209
Molecular FormulaC16H17ClF2N4O
Molecular Weight354.79 g/mol
Exact Mass354.11
IUPAC Name1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
SMILESCc1cc(NC(=O)NCCC2CC2(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C16H17ClF2N4O/c1-10-7-14(22-23(10)13-4-2-3-12(17)8-13)21-15(24)20-6-5-11-9-16(11,18)19/h2-4,7-8,11H,5-6,9H2,1H3,(H2,20,21,22,24)
InChIKeyWMVBXIGKBQIIRG-UHFFFAOYSA-N
XLogP4.00
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The IUPAC name of 1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea (CID 136554209) is 1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The canonical SMILES for 1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea is Cc1cc(NC(=O)NCCC2CC2(F)F)nn1-c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The InChIKey is WMVBXIGKBQIIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N4O/c1-10-7-14(22-23(10)13-4-2-3-12(17)8-13)21-15(24)20-6-5-11-9-16(11,18)19/h2-4,7-8,11H,5-6,9H2,1H3,(H2,20,21,22,24).
What are the key properties of 1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea has a molecular weight of 354.79 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea is sourced from PubChem (CID 136554209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).