cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide

C15H13N5O3 — CID 124736796

IUPACcis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide
SMILESN#C[C@H](NC(=O)[C@H]1C[C@H]1[N+](=O)[O-])c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H13N5O3/c16-7-13(18-15(21)12-6-14(12)20(22)23)10-8-17-19(9-10)11-4-2-1-3-5-11/h1-5,8-9,12-14H,6H2,(H,18,21)/t12-,13-,14+/m0/s1
InChIKeyPDHYHHAPJVFKMF-MELADBBJSA-N
MW311.30 g/mol
LogP1.22
Rot. Bonds5

About cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide

cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 124736796) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide
PubChem CID124736796
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Namecis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide
SMILESN#C[C@H](NC(=O)[C@H]1C[C@H]1[N+](=O)[O-])c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H13N5O3/c16-7-13(18-15(21)12-6-14(12)20(22)23)10-8-17-19(9-10)11-4-2-1-3-5-11/h1-5,8-9,12-14H,6H2,(H,18,21)/t12-,13-,14+/m0/s1
InChIKeyPDHYHHAPJVFKMF-MELADBBJSA-N
XLogP1.22
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
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

N-[cyano-(1-phenylpyrazol-4-yl)methyl]-3-cyclobutylpropanamide
CID 75376755
N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-(dimethylamino)acetamide
CID 99857495
N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 95237324
N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)propanamide
CID 95159954
N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-ethoxybenzamide
CID 97247015
5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 167972145
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide
CID 47037300
2-(cyclopropylamino)-2-(1-phenylpyrazol-4-yl)acetic acid
CID 43754555
N-[cyano(cyclopropyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 63821420
N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 97069293
2-(1-phenylpyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61005442
(1-phenylpyrazol-4-yl)methanediol
CID 70397428

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide (CID 124736796) is cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide is N#C[C@H](NC(=O)[C@H]1C[C@H]1[N+](=O)[O-])c1cnn(-c2ccccc2)c1.
What is the InChIKey of cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is PDHYHHAPJVFKMF-MELADBBJSA-N. The full InChI is InChI=1S/C15H13N5O3/c16-7-13(18-15(21)12-6-14(12)20(22)23)10-8-17-19(9-10)11-4-2-1-3-5-11/h1-5,8-9,12-14H,6H2,(H,18,21)/t12-,13-,14+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide?
cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 311.30 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 124736796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).