N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide

C22H23ClN4O2 — CID 31839795

IUPACN-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCCNC(=O)c2ccccc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O2/c1-15(2)20-19(14-26-27(20)18-10-8-17(23)9-11-18)22(29)25-13-12-24-21(28)16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyJNPCMMKZNBFYNX-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.81
Rot. Bonds7

About N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide

N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 31839795) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID31839795
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC NameN-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCCNC(=O)c2ccccc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O2/c1-15(2)20-19(14-26-27(20)18-10-8-17(23)9-11-18)22(29)25-13-12-24-21(28)16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyJNPCMMKZNBFYNX-UHFFFAOYSA-N
XLogP3.81
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 119383145
N-(3-aminobutyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide;hydrochloride
CID 119496336
1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 78854387
N-(2-anilino-2-oxoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55957523
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 60516632
N-[1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidin-4-yl]benzamide
CID 46576774
1-(4-chlorophenyl)-N-[2-(diethylamino)propyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 55676094
1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 55693629
1-(4-chlorophenyl)-N-[(2R)-2-(ethylamino)propyl]-5-propan-2-ylpyrazole-4-carboxamide;hydrochloride
CID 120651600
1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 56546632
1-(4-chlorophenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 55583303
1-(4-chlorophenyl)-N-methoxy-5-propan-2-ylpyrazole-4-carboxamide
CID 43057524

Frequently Asked Questions

What is the IUPAC name of N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide (CID 31839795) is N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide is CC(C)c1c(C(=O)NCCNC(=O)c2ccccc2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is JNPCMMKZNBFYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-15(2)20-19(14-26-27(20)18-10-8-17(23)9-11-18)22(29)25-13-12-24-21(28)16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 410.91 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 31839795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).