1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea

C23H25FN6O — CID 162650976

IUPAC1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(F)cc3)cccc21
InChIInChI=1S/C23H25FN6O/c1-23(2,3)21-12-17(30(28-21)16-10-8-15(24)9-11-16)13-25-22(31)27-19-6-5-7-20-18(19)14-26-29(20)4/h5-12,14H,13H2,1-4H3,(H2,25,27,31)
InChIKeyRIGIZFVPKATKQV-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.52
Rot. Bonds4

About 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea

1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (PubChem CID 162650976) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
PubChem CID162650976
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(F)cc3)cccc21
InChIInChI=1S/C23H25FN6O/c1-23(2,3)21-12-17(30(28-21)16-10-8-15(24)9-11-16)13-25-22(31)27-19-6-5-7-20-18(19)14-26-29(20)4/h5-12,14H,13H2,1-4H3,(H2,25,27,31)
InChIKeyRIGIZFVPKATKQV-UHFFFAOYSA-N
XLogP4.52
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea with MolForge

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Related Compounds

Abt-116
CID 46890602
1-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 60202428
1-[(1S,3S)-3-(2-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549082
1-[(1S,3S)-3-(3-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549271
1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549275
1-{[4-(azepan-1-yl)-3-fluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 11338019
3-1H-indazol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 11416356
1-{[4-(azepan-1-yl)-3,5-difluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749351
1-[(4-fluorophenyl)methyl]-3-(1-methyl-1H-indazol-4-yl)urea
CID 22337693
1-(2-{4-[1-(4-Fluoro-phenyl)-5-(1-methyl-1H-pyrazol-3-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11049209
1-[3,5-di(pyrazol-1-yl)phenyl]-3-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea
CID 44455846
1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 49803625

Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (CID 162650976) is 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is Cn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(F)cc3)cccc21.
What is the InChIKey of 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The InChIKey is RIGIZFVPKATKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-23(2,3)21-12-17(30(28-21)16-10-8-15(24)9-11-16)13-25-22(31)27-19-6-5-7-20-18(19)14-26-29(20)4/h5-12,14H,13H2,1-4H3,(H2,25,27,31).
What are the key properties of 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea has a molecular weight of 420.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 162650976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).