cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

C17H18N4O5 — CID 120677078

IUPACcis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCn1cc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H18N4O5/c1-20-9-14(16(22)18-12-5-2-11(8-12)17(23)24)15(19-20)10-3-6-13(7-4-10)21(25)26/h3-4,6-7,9,11-12H,2,5,8H2,1H3,(H,18,22)(H,23,24)/t11-,12+/m0/s1
InChIKeyLWEIGEQYHWYTBF-NWDGAFQWSA-N
MW358.35 g/mol
LogP1.98
Rot. Bonds5

About cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120677078) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120677078
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Namecis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCn1cc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H18N4O5/c1-20-9-14(16(22)18-12-5-2-11(8-12)17(23)24)15(19-20)10-3-6-13(7-4-10)21(25)26/h3-4,6-7,9,11-12H,2,5,8H2,1H3,(H,18,22)(H,23,24)/t11-,12+/m0/s1
InChIKeyLWEIGEQYHWYTBF-NWDGAFQWSA-N
XLogP1.98
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229999
1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119386681
cis-(1R,3S)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320903
1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119510745
1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide
CID 86884580
3-[(3-methyl-2-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66033111
1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 86904211
N-(3-carbamoyl-4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 94491182
1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
CID 86968975
cis-(1S,3R)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676054
4-[(1,3-diphenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229120
cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321098

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120677078) is cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is Cn1cc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is LWEIGEQYHWYTBF-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-20-9-14(16(22)18-12-5-2-11(8-12)17(23)24)15(19-20)10-3-6-13(7-4-10)21(25)26/h3-4,6-7,9,11-12H,2,5,8H2,1H3,(H,18,22)(H,23,24)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 358.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).