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

C15H20F3N5O3 — CID 86658414

IUPACN-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1CCCN(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)/t11-/m1/s1
InChIKeySUPRYRFGUAUERU-LLVKDONJSA-N
MW375.35 g/mol
LogP2.24
Rot. Bonds5

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

N-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86658414) has the molecular formula C15H20F3N5O3 and a molecular weight of 375.35 g/mol. Its IUPAC name is N-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86658414
Molecular FormulaC15H20F3N5O3
Molecular Weight375.35 g/mol
Exact Mass375.15
IUPAC NameN-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1CCCN(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)/t11-/m1/s1
InChIKeySUPRYRFGUAUERU-LLVKDONJSA-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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Related Compounds

3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464934
N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658409
(R)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658410
(S)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658412
(R)-N-(1-(1-cyclopropyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658415
(R)-2,2,2-trifluoro-N-(1-(1-isopropyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)acetamide
CID 86658425
(R)-N-(1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86679967
(S)-N-(1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86679975
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl(methyl)carbamate
CID 86679990
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86679991
(R)-N-(1-(4-amino-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86679992
5-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-amine
CID 86679999

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide (CID 86658414) is N-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide is O=C(N[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2CC2CC2)CC1)C(F)(F)F.
What is the InChIKey of N-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is SUPRYRFGUAUERU-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of N-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide?
N-[(4R)-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-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86658414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).