N,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide

C18H28N4O3 — CID 4768525

IUPACN,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C18H28N4O3/c23-18(12-14-20-13-11-17(19-20)22(24)25)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h11,13,15-16H,1-10,12,14H2
InChIKeyTZUKNBXBOATZQQ-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.68
Rot. Bonds6

About N,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide

N,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 4768525) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID4768525
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C18H28N4O3/c23-18(12-14-20-13-11-17(19-20)22(24)25)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h11,13,15-16H,1-10,12,14H2
InChIKeyTZUKNBXBOATZQQ-UHFFFAOYSA-N
XLogP3.68
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide (CID 4768525) is N,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide is O=C(CCn1ccc([N+](=O)[O-])n1)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is TZUKNBXBOATZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c23-18(12-14-20-13-11-17(19-20)22(24)25)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h11,13,15-16H,1-10,12,14H2.
What are the key properties of N,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide?
N,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide has a molecular weight of 348.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4768525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).