N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide

C22H27ClN4OS — CID 20858235

IUPACN-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCCCC3)sc21
InChIInChI=1S/C22H27ClN4OS/c1-26-22-18(20(25-26)16-7-9-17(23)10-8-16)15-19(29-22)21(28)24-11-6-14-27-12-4-2-3-5-13-27/h7-10,15H,2-6,11-14H2,1H3,(H,24,28)
InChIKeyOTOZWLROJDCIGC-UHFFFAOYSA-N
MW431.01 g/mol
LogP4.95
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide

N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 20858235) has the molecular formula C22H27ClN4OS and a molecular weight of 431.01 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID20858235
Molecular FormulaC22H27ClN4OS
Molecular Weight431.01 g/mol
Exact Mass430.16
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCCCC3)sc21
InChIInChI=1S/C22H27ClN4OS/c1-26-22-18(20(25-26)16-7-9-17(23)10-8-16)15-19(29-22)21(28)24-11-6-14-27-12-4-2-3-5-13-27/h7-10,15H,2-6,11-14H2,1H3,(H,24,28)
InChIKeyOTOZWLROJDCIGC-UHFFFAOYSA-N
XLogP4.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.01
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 20858236
3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 92662168
3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 20857586
3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53008870
3-(4-chlorophenyl)-N-(2,5-difluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53020534
[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazol-5-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 20858249
1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 55657127
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 92661763
1,3-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 51313394
N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 20856332
2-(4-chlorophenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide
CID 39084197
ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate
CID 53020527

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 20858235) is N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide is Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCCCC3)sc21.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is OTOZWLROJDCIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4OS/c1-26-22-18(20(25-26)16-7-9-17(23)10-8-16)15-19(29-22)21(28)24-11-6-14-27-12-4-2-3-5-13-27/h7-10,15H,2-6,11-14H2,1H3,(H,24,28).
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 431.01 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 20858235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).