1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea

C27H25FN6O — CID 130424406

IUPAC1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)n(-c2ccccc2F)n1
InChIInChI=1S/C27H25FN6O/c1-27(2,3)24-16-25(34(32-24)22-10-6-4-8-20(22)28)31-26(35)30-18-12-14-19(15-13-18)33-17-29-21-9-5-7-11-23(21)33/h4-17H,1-3H3,(H2,30,31,35)
InChIKeyPZNMQIPBRUZXSY-UHFFFAOYSA-N
MW468.54 g/mol
LogP6.29
Rot. Bonds4

About 1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea

1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea (PubChem CID 130424406) has the molecular formula C27H25FN6O and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea
PubChem CID130424406
Molecular FormulaC27H25FN6O
Molecular Weight468.54 g/mol
Exact Mass468.21
IUPAC Name1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)n(-c2ccccc2F)n1
InChIInChI=1S/C27H25FN6O/c1-27(2,3)24-16-25(34(32-24)22-10-6-4-8-20(22)28)31-26(35)30-18-12-14-19(15-13-18)33-17-29-21-9-5-7-11-23(21)33/h4-17H,1-3H3,(H2,30,31,35)
InChIKeyPZNMQIPBRUZXSY-UHFFFAOYSA-N
XLogP6.29
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(benzimidazol-1-yl)phenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea
CID 130424613
5-amino-N-[4-(benzimidazol-1-yl)phenyl]-3-tert-butylpyrazole-1-carboxamide
CID 130424443
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
[5-amino-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]phenyl]imidazol-4-yl] carbamate
CID 71278962
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 58851249
1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea
CID 5092912
N-[4-(benzimidazol-1-yl)phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42883707
5-amino-1-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]imidazole-4-carboxamide
CID 15986665
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
(2S)-2-amino-N-[4-(benzimidazol-1-yl)phenyl]-3,3-dimethylbutanamide
CID 119834362
1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 130424438
1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 25210520

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea (CID 130424406) is 1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)n(-c2ccccc2F)n1.
What is the InChIKey of 1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea?
The InChIKey is PZNMQIPBRUZXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O/c1-27(2,3)24-16-25(34(32-24)22-10-6-4-8-20(22)28)31-26(35)30-18-12-14-19(15-13-18)33-17-29-21-9-5-7-11-23(21)33/h4-17H,1-3H3,(H2,30,31,35).
What are the key properties of 1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea?
1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea has a molecular weight of 468.54 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 130424406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).