[(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid

C15H16F2N4O2 — CID 146371740

IUPAC[(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid
SMILESC=CC[C@H](NC(=O)O)c1cccc(-c2c(N)cnn2C(F)F)c1
InChIInChI=1S/C15H16F2N4O2/c1-2-4-12(20-15(22)23)9-5-3-6-10(7-9)13-11(18)8-19-21(13)14(16)17/h2-3,5-8,12,14,20H,1,4,18H2,(H,22,23)/t12-/m0/s1
InChIKeyKJXHWWYPTDDBRA-LBPRGKRZSA-N
MW322.32 g/mol
LogP3.41
Rot. Bonds6

About [(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid

[(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid (PubChem CID 146371740) has the molecular formula C15H16F2N4O2 and a molecular weight of 322.32 g/mol. Its IUPAC name is [(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid
PubChem CID146371740
Molecular FormulaC15H16F2N4O2
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name[(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid
SMILESC=CC[C@H](NC(=O)O)c1cccc(-c2c(N)cnn2C(F)F)c1
InChIInChI=1S/C15H16F2N4O2/c1-2-4-12(20-15(22)23)9-5-3-6-10(7-9)13-11(18)8-19-21(13)14(16)17/h2-3,5-8,12,14,20H,1,4,18H2,(H,22,23)/t12-/m0/s1
InChIKeyKJXHWWYPTDDBRA-LBPRGKRZSA-N
XLogP3.41
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid 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-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid
CID 146371707
[(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid
CID 146371729
tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate
CID 174999555
[(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
CID 118236068
tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate
CID 174997506
[(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid
CID 150831148
1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid
CID 146371675
N-[(1R)-1-phenylbut-3-enyl]acetamide
CID 40521523
tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 118277226
1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid
CID 146371710
benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate
CID 175272837
[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
CID 141301778

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid?
The IUPAC name of [(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid (CID 146371740) is [(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid?
The canonical SMILES for [(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid is C=CC[C@H](NC(=O)O)c1cccc(-c2c(N)cnn2C(F)F)c1.
What is the InChIKey of [(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid?
The InChIKey is KJXHWWYPTDDBRA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16F2N4O2/c1-2-4-12(20-15(22)23)9-5-3-6-10(7-9)13-11(18)8-19-21(13)14(16)17/h2-3,5-8,12,14,20H,1,4,18H2,(H,22,23)/t12-/m0/s1.
What are the key properties of [(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid?
[(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid has a molecular weight of 322.32 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid is sourced from PubChem (CID 146371740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).