N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide

C20H26ClN5O2 — CID 86970075

IUPACN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C20H26ClN5O2/c1-20(2,3)18(27)24-8-10-25(11-9-24)19(28)22-12-15-13-23-26(14-15)17-6-4-16(21)5-7-17/h4-7,13-14H,8-12H2,1-3H3,(H,22,28)
InChIKeyJRKSMGRIRVGXTB-UHFFFAOYSA-N
MW403.91 g/mol
LogP2.93
Rot. Bonds3

About N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide (PubChem CID 86970075) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
PubChem CID86970075
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C20H26ClN5O2/c1-20(2,3)18(27)24-8-10-25(11-9-24)19(28)22-12-15-13-23-26(14-15)17-6-4-16(21)5-7-17/h4-7,13-14H,8-12H2,1-3H3,(H,22,28)
InChIKeyJRKSMGRIRVGXTB-UHFFFAOYSA-N
XLogP2.93
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 86970008
4-acetyl-N-[(1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 51084104
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide
CID 86970420
N-benzyl-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 110810660
4-(4-chlorophenyl)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-oxobutanamide
CID 86968466
4-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 86968271
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide
CID 86968262
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-cyclohexyl-1-ethylurea
CID 86970448
2,3-dichloro-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]benzamide
CID 86968465
1-acetyl-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166218488
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide
CID 86968573
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide (CID 86970075) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide is CC(C)(C)C(=O)N1CCN(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide?
The InChIKey is JRKSMGRIRVGXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-20(2,3)18(27)24-8-10-25(11-9-24)19(28)22-12-15-13-23-26(14-15)17-6-4-16(21)5-7-17/h4-7,13-14H,8-12H2,1-3H3,(H,22,28).
What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide?
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 86970075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).