4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide

C14H17N5O3 — CID 5294850

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide
SMILESCc1nn(CCCC(=O)Nc2cccnc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O3/c1-10-14(19(21)22)11(2)18(17-10)8-4-6-13(20)16-12-5-3-7-15-9-12/h3,5,7,9H,4,6,8H2,1-2H3,(H,16,20)
InChIKeyQQRQEFAMCSQAQC-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.22
Rot. Bonds6

About 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide (PubChem CID 5294850) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide
PubChem CID5294850
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide
SMILESCc1nn(CCCC(=O)Nc2cccnc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O3/c1-10-14(19(21)22)11(2)18(17-10)8-4-6-13(20)16-12-5-3-7-15-9-12/h3,5,7,9H,4,6,8H2,1-2H3,(H,16,20)
InChIKeyQQRQEFAMCSQAQC-UHFFFAOYSA-N
XLogP2.22
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide (CID 5294850) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide is Cc1nn(CCCC(=O)Nc2cccnc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide?
The InChIKey is QQRQEFAMCSQAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-10-14(19(21)22)11(2)18(17-10)8-4-6-13(20)16-12-5-3-7-15-9-12/h3,5,7,9H,4,6,8H2,1-2H3,(H,16,20).
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide has a molecular weight of 303.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pyridin-3-ylbutanamide is sourced from PubChem (CID 5294850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).