1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea

C24H27ClFN5O2 — CID 70816505

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(N3CC(O)C3)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H27ClFN5O2/c1-24(2,3)22-11-18(31(29-22)17-6-4-5-15(25)9-17)12-27-23(33)28-16-7-8-21(20(26)10-16)30-13-19(32)14-30/h4-11,19,32H,12-14H2,1-3H3,(H2,27,28,33)
InChIKeyBLMVABKWVMAQJO-UHFFFAOYSA-N
MW471.96 g/mol
LogP4.46
Rot. Bonds5

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea (PubChem CID 70816505) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea
PubChem CID70816505
Molecular FormulaC24H27ClFN5O2
Molecular Weight471.96 g/mol
Exact Mass471.18
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(N3CC(O)C3)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H27ClFN5O2/c1-24(2,3)22-11-18(31(29-22)17-6-4-5-15(25)9-17)12-27-23(33)28-16-7-8-21(20(26)10-16)30-13-19(32)14-30/h4-11,19,32H,12-14H2,1-3H3,(H2,27,28,33)
InChIKeyBLMVABKWVMAQJO-UHFFFAOYSA-N
XLogP4.46
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

TRPV1 antagonist 6
CID 171037912
1-[[1-(3-Chlorophenyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea
CID 172447392
1-[[1-(3-Chlorophenyl)-3-(1-methylcyclopropyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea
CID 172467404
1-[[3-Tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluorophenyl)urea
CID 49801951
1-[[5-Tert-butyl-2-(3-chlorophenyl)pyrazol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 49801953
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 56836249
1-[[3-Tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea
CID 66644271
1-((1-(3-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)-3-(3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl)urea
CID 70815582
1-((3-tert-butyl-1-(3-chlorophenyl)-1H-pyrazol-5-yl)methyl)-3-(3-fluoro-4-(2-hydroxyethyl)phenyl)urea
CID 70815884
1-[[3-Tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea
CID 70816005
1-[4-(Aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea
CID 70816008
1-[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea
CID 70816127

Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea (CID 70816505) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea is CC(C)(C)c1cc(CNC(=O)Nc2ccc(N3CC(O)C3)c(F)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea?
The InChIKey is BLMVABKWVMAQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O2/c1-24(2,3)22-11-18(31(29-22)17-6-4-5-15(25)9-17)12-27-23(33)28-16-7-8-21(20(26)10-16)30-13-19(32)14-30/h4-11,19,32H,12-14H2,1-3H3,(H2,27,28,33).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea has a molecular weight of 471.96 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea is sourced from PubChem (CID 70816505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).