N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide

C22H24ClN5O3 — CID 66727961

IUPACN-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2[nH]nc(-c3cccc(Cl)c3)c2C)cc1C(=O)NCCCN
InChIInChI=1S/C22H24ClN5O3/c1-13-19(14-5-3-6-15(23)11-14)27-28-20(13)22(30)26-16-7-8-18(31-2)17(12-16)21(29)25-10-4-9-24/h3,5-8,11-12H,4,9-10,24H2,1-2H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyHIRAGVIBNDGDSE-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.38
Rot. Bonds8

About N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide

N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide (PubChem CID 66727961) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide
PubChem CID66727961
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC NameN-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2[nH]nc(-c3cccc(Cl)c3)c2C)cc1C(=O)NCCCN
InChIInChI=1S/C22H24ClN5O3/c1-13-19(14-5-3-6-15(23)11-14)27-28-20(13)22(30)26-16-7-8-18(31-2)17(12-16)21(29)25-10-4-9-24/h3,5-8,11-12H,4,9-10,24H2,1-2H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyHIRAGVIBNDGDSE-UHFFFAOYSA-N
XLogP3.38
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide
CID 66727986
N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-2-methyl-1H-indole-3-carboxamide
CID 66728085
N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-4-(furan-2-yl)pyridine-2-carboxamide
CID 66727957
5-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methoxybenzamide
CID 91794027
5-chloro-N-hexyl-2-methoxybenzamide
CID 4106403
N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-ethynylpyridine-3-carboxamide
CID 87126859
N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide
CID 66748308
N-(3-aminopropyl)-2-methoxy-5-(1,3-thiazol-2-ylcarbamoylamino)benzamide
CID 87134001
N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-cyclopropylpyridine-3-carboxamide
CID 66728054
N-[3-(aminomethyl)phenyl]-5-chloro-2-methoxybenzamide
CID 63254170
N-(3-aminopropyl)-5-chloro-2-(2-methoxyethoxy)benzamide;hydrochloride
CID 119405795
3-N-(3-aminopropyl)-1-N-(1H-indazol-3-yl)-4-methoxybenzene-1,3-dicarboxamide
CID 140608395

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide (CID 66727961) is N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide is COc1ccc(NC(=O)c2[nH]nc(-c3cccc(Cl)c3)c2C)cc1C(=O)NCCCN.
What is the InChIKey of N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is HIRAGVIBNDGDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-13-19(14-5-3-6-15(23)11-14)27-28-20(13)22(30)26-16-7-8-18(31-2)17(12-16)21(29)25-10-4-9-24/h3,5-8,11-12H,4,9-10,24H2,1-2H3,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide?
N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 441.92 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 66727961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).