N-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide

C28H31N5O3S — CID 66786078

IUPACN-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESCOc1ccc(C(C)(C)NC(=O)c2cc3c(NC(=O)c4ccc(CN5CCCC5)cc4)[nH]nc3s2)cc1
InChIInChI=1S/C28H31N5O3S/c1-28(2,20-10-12-21(36-3)13-11-20)30-26(35)23-16-22-24(31-32-27(22)37-23)29-25(34)19-8-6-18(7-9-19)17-33-14-4-5-15-33/h6-13,16H,4-5,14-15,17H2,1-3H3,(H,30,35)(H2,29,31,32,34)
InChIKeyNJQVYHYMCFHBNP-UHFFFAOYSA-N
MW517.66 g/mol
LogP5.15
Rot. Bonds8

About N-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide

N-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide (PubChem CID 66786078) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
PubChem CID66786078
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC NameN-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESCOc1ccc(C(C)(C)NC(=O)c2cc3c(NC(=O)c4ccc(CN5CCCC5)cc4)[nH]nc3s2)cc1
InChIInChI=1S/C28H31N5O3S/c1-28(2,20-10-12-21(36-3)13-11-20)30-26(35)23-16-22-24(31-32-27(22)37-23)29-25(34)19-8-6-18(7-9-19)17-33-14-4-5-15-33/h6-13,16H,4-5,14-15,17H2,1-3H3,(H,30,35)(H2,29,31,32,34)
InChIKeyNJQVYHYMCFHBNP-UHFFFAOYSA-N
XLogP5.15
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 66784959
ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
CID 67030874
3-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 68823372
N-(2-phenylpropan-2-yl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide
CID 68909369
4-tert-butyl-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850230
3-[(4-tert-butylbenzoyl)amino]-N-(4-methylphenyl)-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67399771
N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67158417
propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67030938
[3-[[4-[(cyclopentylamino)methyl]benzoyl]amino]-2H-thieno[2,3-c]pyrazol-5-yl] N-(2-phenylpropan-2-yl)carbamate
CID 67406196
2-[(4-methoxybenzoyl)amino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17418127
6-(4-methoxyphenyl)-N-[6-(pyrrolidin-1-ylmethyl)naphthalen-2-yl]pyridine-3-carboxamide
CID 10274793
4-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)benzamide
CID 16599312

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide (CID 66786078) is N-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide is COc1ccc(C(C)(C)NC(=O)c2cc3c(NC(=O)c4ccc(CN5CCCC5)cc4)[nH]nc3s2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The InChIKey is NJQVYHYMCFHBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-28(2,20-10-12-21(36-3)13-11-20)30-26(35)23-16-22-24(31-32-27(22)37-23)29-25(34)19-8-6-18(7-9-19)17-33-14-4-5-15-33/h6-13,16H,4-5,14-15,17H2,1-3H3,(H,30,35)(H2,29,31,32,34).
What are the key properties of N-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
N-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)propan-2-yl]-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide is sourced from PubChem (CID 66786078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).