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

C14H18F3N5O3 — CID 86658415

IUPACN-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2C2CC2)CC1)C(F)(F)F
InChIInChI=1S/C14H18F3N5O3/c15-14(16,17)13(23)19-9-2-1-6-20(7-5-9)12-11(22(24)25)8-18-21(12)10-3-4-10/h8-10H,1-7H2,(H,19,23)/t9-/m1/s1
InChIKeyVESRQWXSMOPVHY-SECBINFHSA-N
MW361.32 g/mol
LogP2.16
Rot. Bonds4

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

N-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86658415) has the molecular formula C14H18F3N5O3 and a molecular weight of 361.32 g/mol. Its IUPAC name is N-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86658415
Molecular FormulaC14H18F3N5O3
Molecular Weight361.32 g/mol
Exact Mass361.14
IUPAC NameN-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2C2CC2)CC1)C(F)(F)F
InChIInChI=1S/C14H18F3N5O3/c15-14(16,17)13(23)19-9-2-1-6-20(7-5-9)12-11(22(24)25)8-18-21(12)10-3-4-10/h8-10H,1-7H2,(H,19,23)/t9-/m1/s1
InChIKeyVESRQWXSMOPVHY-SECBINFHSA-N
XLogP2.16
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.16
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

(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
CID 138974069
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 58464884
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-cyclopropylmethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658414
(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

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide (CID 86658415) is N-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide is O=C(N[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2C2CC2)CC1)C(F)(F)F.
What is the InChIKey of N-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is VESRQWXSMOPVHY-SECBINFHSA-N. The full InChI is InChI=1S/C14H18F3N5O3/c15-14(16,17)13(23)19-9-2-1-6-20(7-5-9)12-11(22(24)25)8-18-21(12)10-3-4-10/h8-10H,1-7H2,(H,19,23)/t9-/m1/s1.
What are the key properties of N-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
N-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 361.32 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86658415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).