3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide

C22H21ClN4OS — CID 53008870

IUPAC3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)cc1
InChIInChI=1S/C22H21ClN4OS/c1-26(2)17-10-4-14(5-11-17)13-24-21(28)19-12-18-20(25-27(3)22(18)29-19)15-6-8-16(23)9-7-15/h4-12H,13H2,1-3H3,(H,24,28)
InChIKeyPIZQURJAENMFMM-UHFFFAOYSA-N
MW424.96 g/mol
LogP4.95
Rot. Bonds5

About 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide

3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 53008870) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID53008870
Molecular FormulaC22H21ClN4OS
Molecular Weight424.96 g/mol
Exact Mass424.11
IUPAC Name3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)cc1
InChIInChI=1S/C22H21ClN4OS/c1-26(2)17-10-4-14(5-11-17)13-24-21(28)19-12-18-20(25-27(3)22(18)29-19)15-6-8-16(23)9-7-15/h4-12H,13H2,1-3H3,(H,24,28)
InChIKeyPIZQURJAENMFMM-UHFFFAOYSA-N
XLogP4.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.96
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(azepan-1-yl)propyl]-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 20858235
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-(4-chlorophenyl)-N-(2,5-difluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53020534
ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate
CID 53020527
N,1-dimethyl-3-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 1484439
N-[(2,4-dichlorophenyl)methyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 26018814
1,3-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 51313394
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate
CID 51123423
(4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 46358457
3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 3239255

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 53008870) is 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide is CN(C)c1ccc(CNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is PIZQURJAENMFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-26(2)17-10-4-14(5-11-17)13-24-21(28)19-12-18-20(25-27(3)22(18)29-19)15-6-8-16(23)9-7-15/h4-12H,13H2,1-3H3,(H,24,28).
What are the key properties of 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 424.96 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 53008870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).