1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea

C25H30ClFN4O3 — CID 70816005

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(C(C)(CO)CO)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H30ClFN4O3/c1-24(2,3)22-12-19(31(30-22)18-7-5-6-16(26)10-18)13-28-23(34)29-17-8-9-20(21(27)11-17)25(4,14-32)15-33/h5-12,32-33H,13-15H2,1-4H3,(H2,28,29,34)
InChIKeySKGSMIRCMGTSKY-UHFFFAOYSA-N
MW488.99 g/mol
LogP4.53
Rot. Bonds7

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea (PubChem CID 70816005) has the molecular formula C25H30ClFN4O3 and a molecular weight of 488.99 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea
PubChem CID70816005
Molecular FormulaC25H30ClFN4O3
Molecular Weight488.99 g/mol
Exact Mass488.20
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(C(C)(CO)CO)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H30ClFN4O3/c1-24(2,3)22-12-19(31(30-22)18-7-5-6-16(26)10-18)13-28-23(34)29-17-8-9-20(21(27)11-17)25(4,14-32)15-33/h5-12,32-33H,13-15H2,1-4H3,(H2,28,29,34)
InChIKeySKGSMIRCMGTSKY-UHFFFAOYSA-N
XLogP4.53
TPSA99.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea
CID 66644081
1-((3-tert-butyl-1-(3-chlorophenyl)-1H-pyrazol-5-yl)methyl)-3-(3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl)urea
CID 70816505
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
1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-4-yl)urea
CID 49803333
1-[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 49803334
N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide
CID 56836605
1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 66644480
1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-[(7S)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea
CID 66644506
1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea
CID 66889484
1-[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea
CID 70815703
1-[[3-Tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea
CID 70815843

Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea?
The IUPAC name of 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) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea is CC(C)(C)c1cc(CNC(=O)Nc2ccc(C(C)(CO)CO)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-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea?
The InChIKey is SKGSMIRCMGTSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O3/c1-24(2,3)22-12-19(31(30-22)18-7-5-6-16(26)10-18)13-28-23(34)29-17-8-9-20(21(27)11-17)25(4,14-32)15-33/h5-12,32-33H,13-15H2,1-4H3,(H2,28,29,34).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea has a molecular weight of 488.99 g/mol, XLogP of 4.53, 7 rotatable bonds, 4 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-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea is sourced from PubChem (CID 70816005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).