cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid

C16H21N3O3S — CID 120675311

IUPACcis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCC(C)c1nn(C)c2sc(C(=O)N[C@@H]3CC[C@H](C(=O)O)C3)cc12
InChIInChI=1S/C16H21N3O3S/c1-8(2)13-11-7-12(23-15(11)19(3)18-13)14(20)17-10-5-4-9(6-10)16(21)22/h7-10H,4-6H2,1-3H3,(H,17,20)(H,21,22)/t9-,10+/m0/s1
InChIKeyKDFQZYASBWKYTK-VHSXEESVSA-N
MW335.43 g/mol
LogP2.74
Rot. Bonds4

About cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120675311) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120675311
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Namecis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCC(C)c1nn(C)c2sc(C(=O)N[C@@H]3CC[C@H](C(=O)O)C3)cc12
InChIInChI=1S/C16H21N3O3S/c1-8(2)13-11-7-12(23-15(11)19(3)18-13)14(20)17-10-5-4-9(6-10)16(21)22/h7-10H,4-6H2,1-3H3,(H,17,20)(H,21,22)/t9-,10+/m0/s1
InChIKeyKDFQZYASBWKYTK-VHSXEESVSA-N
XLogP2.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-piperidin-3-yl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 119427314
5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122118137
cis-(1R,3S)-3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677354
1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 44821658
1-methyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29096851
7-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptanoic acid
CID 119227274
1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169069
N-(2-amino-2-methylpropyl)-1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119628799
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 119457590
1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 96560834
2-[1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidin-4-yl]acetic acid
CID 119178061
2-[4-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214852

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 120675311) is cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid is CC(C)c1nn(C)c2sc(C(=O)N[C@@H]3CC[C@H](C(=O)O)C3)cc12.
What is the InChIKey of cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is KDFQZYASBWKYTK-VHSXEESVSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-8(2)13-11-7-12(23-15(11)19(3)18-13)14(20)17-10-5-4-9(6-10)16(21)22/h7-10H,4-6H2,1-3H3,(H,17,20)(H,21,22)/t9-,10+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 335.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).