N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide

C15H17F3N6O4 — CID 19511054

IUPACN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17F3N6O4/c1-28-14-12(24(26)27)11(20-21-14)13(25)19-5-2-6-23-9(8-3-4-8)7-10(22-23)15(16,17)18/h7-8H,2-6H2,1H3,(H,19,25)(H,20,21)
InChIKeyWTJCRWRRAPDIIX-UHFFFAOYSA-N
MW402.33 g/mol
LogP2.24
Rot. Bonds8

About N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19511054) has the molecular formula C15H17F3N6O4 and a molecular weight of 402.33 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19511054
Molecular FormulaC15H17F3N6O4
Molecular Weight402.33 g/mol
Exact Mass402.13
IUPAC NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17F3N6O4/c1-28-14-12(24(26)27)11(20-21-14)13(25)19-5-2-6-23-9(8-3-4-8)7-10(22-23)15(16,17)18/h7-8H,2-6H2,1H3,(H,19,25)(H,20,21)
InChIKeyWTJCRWRRAPDIIX-UHFFFAOYSA-N
XLogP2.24
TPSA127.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769806
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279711
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769583
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-fluorobenzamide
CID 19297898
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511046
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methylpyrazole-3-carboxamide
CID 17020642
1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19334007
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555573
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19563954
4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4769624
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea
CID 19334347
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568324

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (CID 19511054) is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is COc1n[nH]c(C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)c1[N+](=O)[O-].
What is the InChIKey of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is WTJCRWRRAPDIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O4/c1-28-14-12(24(26)27)11(20-21-14)13(25)19-5-2-6-23-9(8-3-4-8)7-10(22-23)15(16,17)18/h7-8H,2-6H2,1H3,(H,19,25)(H,20,21).
What are the key properties of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 402.33 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19511054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).