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

C22H25ClFN5O — CID 70816008

IUPAC1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(CN)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H25ClFN5O/c1-22(2,3)20-11-18(29(28-20)17-6-4-5-15(23)9-17)13-26-21(30)27-16-8-7-14(12-25)19(24)10-16/h4-11H,12-13,25H2,1-3H3,(H2,26,27,30)
InChIKeyUYUBCEMLBCXZSF-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.74
Rot. Bonds5

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

1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea (PubChem CID 70816008) has the molecular formula C22H25ClFN5O and a molecular weight of 429.93 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea
PubChem CID70816008
Molecular FormulaC22H25ClFN5O
Molecular Weight429.93 g/mol
Exact Mass429.17
IUPAC Name1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(CN)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H25ClFN5O/c1-22(2,3)20-11-18(29(28-20)17-6-4-5-15(23)9-17)13-26-21(30)27-16-8-7-14(12-25)19(24)10-16/h4-11H,12-13,25H2,1-3H3,(H2,26,27,30)
InChIKeyUYUBCEMLBCXZSF-UHFFFAOYSA-N
XLogP4.74
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea (CID 70816008) is 1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea is CC(C)(C)c1cc(CNC(=O)Nc2ccc(CN)c(F)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea?
The InChIKey is UYUBCEMLBCXZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O/c1-22(2,3)20-11-18(29(28-20)17-6-4-5-15(23)9-17)13-26-21(30)27-16-8-7-14(12-25)19(24)10-16/h4-11H,12-13,25H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea?
1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea has a molecular weight of 429.93 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-3-fluorophenyl]-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 70816008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).