1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea

C21H16ClFN4O — CID 17380821

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)Nc1cccc2ccccc12
InChIInChI=1S/C21H16ClFN4O/c22-17-8-4-9-18(23)16(17)13-27-12-11-20(26-27)25-21(28)24-19-10-3-6-14-5-1-2-7-15(14)19/h1-12H,13H2,(H2,24,25,26,28)
InChIKeyBLWWWXABANVRPI-UHFFFAOYSA-N
MW394.84 g/mol
LogP5.52
Rot. Bonds4

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea (PubChem CID 17380821) has the molecular formula C21H16ClFN4O and a molecular weight of 394.84 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
PubChem CID17380821
Molecular FormulaC21H16ClFN4O
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)Nc1cccc2ccccc12
InChIInChI=1S/C21H16ClFN4O/c22-17-8-4-9-18(23)16(17)13-27-12-11-20(26-27)25-21(28)24-19-10-3-6-14-5-1-2-7-15(14)19/h1-12H,13H2,(H2,24,25,26,28)
InChIKeyBLWWWXABANVRPI-UHFFFAOYSA-N
XLogP5.52
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.84
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 19285589
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19285747
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
CID 19285590
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylpyrazol-1-yl)propanamide
CID 19559627
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 17374982
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475845
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629
2-(benzotriazol-1-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19285663
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300752
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19285757

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea (CID 17380821) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea is O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)Nc1cccc2ccccc12.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
The InChIKey is BLWWWXABANVRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O/c22-17-8-4-9-18(23)16(17)13-27-12-11-20(26-27)25-21(28)24-19-10-3-6-14-5-1-2-7-15(14)19/h1-12H,13H2,(H2,24,25,26,28).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea has a molecular weight of 394.84 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 17380821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).