N-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide

C15H20F3N5O3 — CID 87400651

IUPACN-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCCN(c2c([N+](=O)[O-])cnn2CC2CC2)CC1)C(F)(F)F
InChIInChI=1S/C15H20F3N5O3/c16-15(17,18)14(24)20-11-2-1-6-21(7-5-11)13-12(23(25)26)8-19-22(13)9-10-3-4-10/h8,10-11H,1-7,9H2,(H,20,24)
InChIKeySUPRYRFGUAUERU-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.24
Rot. Bonds5

About N-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide

N-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 87400651) has the molecular formula C15H20F3N5O3 and a molecular weight of 375.35 g/mol. Its IUPAC name is N-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID87400651
Molecular FormulaC15H20F3N5O3
Molecular Weight375.35 g/mol
Exact Mass375.15
IUPAC NameN-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCCN(c2c([N+](=O)[O-])cnn2CC2CC2)CC1)C(F)(F)F
InChIInChI=1S/C15H20F3N5O3/c16-15(17,18)14(24)20-11-2-1-6-21(7-5-11)13-12(23(25)26)8-19-22(13)9-10-3-4-10/h8,10-11H,1-7,9H2,(H,20,24)
InChIKeySUPRYRFGUAUERU-UHFFFAOYSA-N
XLogP2.24
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.24
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 N-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide (CID 87400651) is N-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide is O=C(NC1CCCN(c2c([N+](=O)[O-])cnn2CC2CC2)CC1)C(F)(F)F.
What is the InChIKey of N-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is SUPRYRFGUAUERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O3/c16-15(17,18)14(24)20-11-2-1-6-21(7-5-11)13-12(23(25)26)8-19-22(13)9-10-3-4-10/h8,10-11H,1-7,9H2,(H,20,24).
What are the key properties of N-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
N-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 375.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87400651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).