1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea

C16H13ClFN5O — CID 155950936

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea
SMILESO=C(NCc1ccc(F)c(Cl)c1)Nc1cnn(-c2ccccn2)c1
InChIInChI=1S/C16H13ClFN5O/c17-13-7-11(4-5-14(13)18)8-20-16(24)22-12-9-21-23(10-12)15-3-1-2-6-19-15/h1-7,9-10H,8H2,(H2,20,22,24)
InChIKeyCTGHHGRYMXCKKS-UHFFFAOYSA-N
MW345.77 g/mol
LogP3.38
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea (PubChem CID 155950936) has the molecular formula C16H13ClFN5O and a molecular weight of 345.77 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea
PubChem CID155950936
Molecular FormulaC16H13ClFN5O
Molecular Weight345.77 g/mol
Exact Mass345.08
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea
SMILESO=C(NCc1ccc(F)c(Cl)c1)Nc1cnn(-c2ccccn2)c1
InChIInChI=1S/C16H13ClFN5O/c17-13-7-11(4-5-14(13)18)8-20-16(24)22-12-9-21-23(10-12)15-3-1-2-6-19-15/h1-7,9-10H,8H2,(H2,20,22,24)
InChIKeyCTGHHGRYMXCKKS-UHFFFAOYSA-N
XLogP3.38
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
CID 62532764
1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea
CID 5164506
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 11255965
3-hydroxy-N-(1-pyridin-2-ylpyrazol-4-yl)pyridine-2-carboxamide
CID 75510958
1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3533821
1-methyl-N-(1-pyridin-2-ylpyrazol-4-yl)triazole-4-carboxamide
CID 110471594
1-(3-chloro-4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea
CID 25237620
N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-pyridin-2-yl-1H-pyrimidine-4-carboxamide
CID 135601940
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 107518917
N-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine
CID 62537645
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea (CID 155950936) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea is O=C(NCc1ccc(F)c(Cl)c1)Nc1cnn(-c2ccccn2)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea?
The InChIKey is CTGHHGRYMXCKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O/c17-13-7-11(4-5-14(13)18)8-20-16(24)22-12-9-21-23(10-12)15-3-1-2-6-19-15/h1-7,9-10H,8H2,(H2,20,22,24).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea has a molecular weight of 345.77 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea is sourced from PubChem (CID 155950936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).