4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide

C16H18ClN5O3 — CID 134963108

IUPAC4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide
SMILESCc1nn([C@@H]2CCC[C@H]2NC(=O)c2cc(Cl)ccn2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18ClN5O3/c1-9-15(22(24)25)10(2)21(20-9)14-5-3-4-12(14)19-16(23)13-8-11(17)6-7-18-13/h6-8,12,14H,3-5H2,1-2H3,(H,19,23)/t12-,14-/m1/s1
InChIKeyXTOITTBMTMBZGG-TZMCWYRMSA-N
MW363.81 g/mol
LogP2.98
Rot. Bonds4

About 4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide

4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide (PubChem CID 134963108) has the molecular formula C16H18ClN5O3 and a molecular weight of 363.81 g/mol. Its IUPAC name is 4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide
PubChem CID134963108
Molecular FormulaC16H18ClN5O3
Molecular Weight363.81 g/mol
Exact Mass363.11
IUPAC Name4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide
SMILESCc1nn([C@@H]2CCC[C@H]2NC(=O)c2cc(Cl)ccn2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18ClN5O3/c1-9-15(22(24)25)10(2)21(20-9)14-5-3-4-12(14)19-16(23)13-8-11(17)6-7-18-13/h6-8,12,14H,3-5H2,1-2H3,(H,19,23)/t12-,14-/m1/s1
InChIKeyXTOITTBMTMBZGG-TZMCWYRMSA-N
XLogP2.98
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide?
The IUPAC name of 4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide (CID 134963108) is 4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide is Cc1nn([C@@H]2CCC[C@H]2NC(=O)c2cc(Cl)ccn2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide?
The InChIKey is XTOITTBMTMBZGG-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H18ClN5O3/c1-9-15(22(24)25)10(2)21(20-9)14-5-3-4-12(14)19-16(23)13-8-11(17)6-7-18-13/h6-8,12,14H,3-5H2,1-2H3,(H,19,23)/t12-,14-/m1/s1.
What are the key properties of 4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide?
4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide has a molecular weight of 363.81 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide is sourced from PubChem (CID 134963108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).