N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide

C22H27N5O3S — CID 66727986

IUPACN-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2[nH]nc(-c3cc(C)sc3C)c2C)cc1C(=O)NCCCN
InChIInChI=1S/C22H27N5O3S/c1-12-10-16(14(3)31-12)19-13(2)20(27-26-19)22(29)25-15-6-7-18(30-4)17(11-15)21(28)24-9-5-8-23/h6-7,10-11H,5,8-9,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyYTKAJTRUBOTRHF-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.40
Rot. Bonds8

About N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide

N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide (PubChem CID 66727986) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide
PubChem CID66727986
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2[nH]nc(-c3cc(C)sc3C)c2C)cc1C(=O)NCCCN
InChIInChI=1S/C22H27N5O3S/c1-12-10-16(14(3)31-12)19-13(2)20(27-26-19)22(29)25-15-6-7-18(30-4)17(11-15)21(28)24-9-5-8-23/h6-7,10-11H,5,8-9,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyYTKAJTRUBOTRHF-UHFFFAOYSA-N
XLogP3.40
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(3-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxamide
CID 66727961
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CID 66728085
N-(3-aminopropyl)-2-methoxy-5-(1,3-thiazol-2-ylcarbamoylamino)benzamide
CID 87134001
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-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-5-cyclopropylpyridine-3-carboxamide
CID 66728054
N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-4-(furan-2-yl)pyridine-2-carboxamide
CID 66727957
3-N-(3-aminopropyl)-1-N-(1H-indazol-3-yl)-4-methoxybenzene-1,3-dicarboxamide
CID 140608395
5-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methoxybenzamide
CID 91794027
N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-1-(2,3-dihydroxypropyl)-4-ethenyl-5-[(Z)-prop-1-enyl]pyrazole-3-carboxamide
CID 129184034
N-(3-aminopropyl)-5-chloro-2-(2-methoxyethoxy)benzamide;hydrochloride
CID 119405795
N-[3-[3-[3-[[5-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-2-methoxybenzoyl]amino]propylamino]propylcarbamoyl]-4-methoxyphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 123934559

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide (CID 66727986) is N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide is COc1ccc(NC(=O)c2[nH]nc(-c3cc(C)sc3C)c2C)cc1C(=O)NCCCN.
What is the InChIKey of N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is YTKAJTRUBOTRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-12-10-16(14(3)31-12)19-13(2)20(27-26-19)22(29)25-15-6-7-18(30-4)17(11-15)21(28)24-9-5-8-23/h6-7,10-11H,5,8-9,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide?
N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]-3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 66727986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).