N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

C14H16ClN5O3 — CID 4988277

IUPACN-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2cccnc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN5O3/c1-9-13(20(22)23)10(2)19(18-9)8-4-6-12(21)17-11-5-3-7-16-14(11)15/h3,5,7H,4,6,8H2,1-2H3,(H,17,21)
InChIKeyHQBRLRRZPVADQI-UHFFFAOYSA-N
MW337.77 g/mol
LogP2.88
Rot. Bonds6

About N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (PubChem CID 4988277) has the molecular formula C14H16ClN5O3 and a molecular weight of 337.77 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
PubChem CID4988277
Molecular FormulaC14H16ClN5O3
Molecular Weight337.77 g/mol
Exact Mass337.09
IUPAC NameN-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2cccnc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN5O3/c1-9-13(20(22)23)10(2)19(18-9)8-4-6-12(21)17-11-5-3-7-16-14(11)15/h3,5,7H,4,6,8H2,1-2H3,(H,17,21)
InChIKeyHQBRLRRZPVADQI-UHFFFAOYSA-N
XLogP2.88
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 1225828
CID 1225828
CID 1259244
CID 1259244
CID 1511624
CID 1511624
CID 4988265
CID 4988265
CID 1257381
CID 1257381
CID 831686
CID 831686
CID 1258199
CID 1258199
CID 1503097
CID 1503097
CID 1503098
CID 1503098
CID 4916147
CID 4916147
CID 5294850
CID 5294850
CID 700794
CID 700794

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (CID 4988277) is N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is Cc1nn(CCCC(=O)Nc2cccnc2Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The InChIKey is HQBRLRRZPVADQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O3/c1-9-13(20(22)23)10(2)19(18-9)8-4-6-12(21)17-11-5-3-7-16-14(11)15/h3,5,7H,4,6,8H2,1-2H3,(H,17,21).
What are the key properties of N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide has a molecular weight of 337.77 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 4988277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).