1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea

C21H23FN4O — CID 9929096

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea
SMILESCC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=CC=C3F
InChIInChI=1S/C21H23FN4O/c1-14-9-11-15(12-10-14)26-19(13-18(25-26)21(2,3)4)24-20(27)23-17-8-6-5-7-16(17)22/h5-13H,1-4H3,(H2,23,24,27)
InChIKeyIVBPBKLZQGEAEA-UHFFFAOYSA-N
MW366.40 g/mol
LogP5.00
Rot. Bonds4

About 1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea

1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea (PubChem CID 9929096) has the molecular formula C21H23FN4O and a molecular weight of 366.40 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea
PubChem CID9929096
Molecular FormulaC21H23FN4O
Molecular Weight366.40 g/mol
Exact Mass366.19
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea
SMILESCC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=CC=C3F
InChIInChI=1S/C21H23FN4O/c1-14-9-11-15(12-10-14)26-19(13-18(25-26)21(2,3)4)24-20(27)23-17-8-6-5-7-16(17)22/h5-13H,1-4H3,(H2,23,24,27)
InChIKeyIVBPBKLZQGEAEA-UHFFFAOYSA-N
XLogP5.00
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity501

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ML297
CID 56642816
Pyrazole, 5-amino-3-(p-aminophenyl)-1-phenyl-
CID 202779
6-methyl-2-(3-methyl-5-((4-methylphenyl)amino)-1H-pyrazol-1-yl)-1,4-dihydropyrimidin-4-one
CID 135415440
3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
CID 736191
3-Methyl-1,4-diphenyl-1H-pyrazol-5-amine
CID 619285
N-((3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene)-N'-(4-chlorophenyl)urea
CID 656949
1-(1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-phenylurea
CID 10915062
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 25174101
1,3-Diphenyl-1H-pyrazol-5-amine
CID 199969
1-(4-Fluorophenyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine
CID 1478026
3-(4-ethylphenyl)-1-phenyl-1H-pyrazol-5-amine
CID 2517678
1H-Pyrazol-5-amine, 3-methyl-1-(4-methylphenyl)-
CID 112855

Frequently Asked Questions

What is the IUPAC name of 1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea (CID 9929096) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea is CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=CC=C3F.
What is the InChIKey of 1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea?
The InChIKey is IVBPBKLZQGEAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-14-9-11-15(12-10-14)26-19(13-18(25-26)21(2,3)4)24-20(27)23-17-8-6-5-7-16(17)22/h5-13H,1-4H3,(H2,23,24,27).
What are the key properties of 1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea?
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea has a molecular weight of 366.40 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 9929096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).