(E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid

C20H24ClN3O3 — CID 120693538

IUPAC(E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cn(C(C)(C)C)nc1-c1ccccc1Cl)C(=O)O
InChIInChI=1S/C20H24ClN3O3/c1-5-6-11-16(19(26)27)22-18(25)14-12-24(20(2,3)4)23-17(14)13-9-7-8-10-15(13)21/h5-10,12,16H,11H2,1-4H3,(H,22,25)(H,26,27)/b6-5+
InChIKeyNYPMDKKDMIKMMA-AATRIKPKSA-N
MW389.88 g/mol
LogP4.11
Rot. Bonds6

About (E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid

(E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid (PubChem CID 120693538) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is (E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid
PubChem CID120693538
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name(E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cn(C(C)(C)C)nc1-c1ccccc1Cl)C(=O)O
InChIInChI=1S/C20H24ClN3O3/c1-5-6-11-16(19(26)27)22-18(25)14-12-24(20(2,3)4)23-17(14)13-9-7-8-10-15(13)21/h5-10,12,16H,11H2,1-4H3,(H,22,25)(H,26,27)/b6-5+
InChIKeyNYPMDKKDMIKMMA-AATRIKPKSA-N
XLogP4.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 119221206
N-(2-amino-2-methylpropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide
CID 119626136
N-(2-amino-1-cyclopropylethyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide
CID 119613141
(E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid
CID 120694188
1-tert-butyl-3-(2-chlorophenyl)-N-pyrrolidin-3-ylpyrazole-4-carboxamide
CID 119449855
3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
CID 122046928
(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid
CID 120693611
(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid
CID 120692528
1-tert-butyl-3-(2-chlorophenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide
CID 119555330
2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128966
(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid
CID 120693151
1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167618

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid (CID 120693538) is (E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cn(C(C)(C)C)nc1-c1ccccc1Cl)C(=O)O.
What is the InChIKey of (E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid?
The InChIKey is NYPMDKKDMIKMMA-AATRIKPKSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-5-6-11-16(19(26)27)22-18(25)14-12-24(20(2,3)4)23-17(14)13-9-7-8-10-15(13)21/h5-10,12,16H,11H2,1-4H3,(H,22,25)(H,26,27)/b6-5+.
What are the key properties of (E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid?
(E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid has a molecular weight of 389.88 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).