N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide

C22H23ClN4O2 — CID 166198105

IUPACN-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC(Cc2ccccc2Cl)C(N)=O)cnn1Cc1ccccc1
InChIInChI=1S/C22H23ClN4O2/c1-15-19(13-26-27(15)14-16-7-3-2-4-8-16)22(29)25-12-18(21(24)28)11-17-9-5-6-10-20(17)23/h2-10,13,18H,11-12,14H2,1H3,(H2,24,28)(H,25,29)
InChIKeySBLUYVBQZYMTFI-UHFFFAOYSA-N
MW410.91 g/mol
LogP2.97
Rot. Bonds8

About N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide

N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide (PubChem CID 166198105) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide
PubChem CID166198105
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC NameN-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC(Cc2ccccc2Cl)C(N)=O)cnn1Cc1ccccc1
InChIInChI=1S/C22H23ClN4O2/c1-15-19(13-26-27(15)14-16-7-3-2-4-8-16)22(29)25-12-18(21(24)28)11-17-9-5-6-10-20(17)23/h2-10,13,18H,11-12,14H2,1H3,(H2,24,28)(H,25,29)
InChIKeySBLUYVBQZYMTFI-UHFFFAOYSA-N
XLogP2.97
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119526949
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119643220
N-(2-amino-2-methylpropyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119629878
N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119498889
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119643219
1-benzyl-N-[2-(ethylamino)ethyl]-5-methylpyrazole-4-carboxamide
CID 119508720
2-benzyl-3-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525129
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 72855145
N-[(2R)-2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 97116423
tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate
CID 86956613
1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide
CID 22267704
2-benzyl-3-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525159

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide (CID 166198105) is N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NCC(Cc2ccccc2Cl)C(N)=O)cnn1Cc1ccccc1.
What is the InChIKey of N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide?
The InChIKey is SBLUYVBQZYMTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-15-19(13-26-27(15)14-16-7-3-2-4-8-16)22(29)25-12-18(21(24)28)11-17-9-5-6-10-20(17)23/h2-10,13,18H,11-12,14H2,1H3,(H2,24,28)(H,25,29).
What are the key properties of N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide?
N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide has a molecular weight of 410.91 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166198105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).