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

C12H12ClF3N6O3 — CID 135706763

IUPACN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C12H12ClF3N6O3/c1-6-9(13)10(12(14,15)16)20-21(6)4-2-3-17-11(23)7-5-8(19-18-7)22(24)25/h5H,2-4H2,1H3,(H,17,23)(H,18,19)
InChIKeyMROMRTFBXILLBJ-UHFFFAOYSA-N
MW380.71 g/mol
LogP2.32
Rot. Bonds6

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

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135706763) has the molecular formula C12H12ClF3N6O3 and a molecular weight of 380.71 g/mol. Its IUPAC name is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135706763
Molecular FormulaC12H12ClF3N6O3
Molecular Weight380.71 g/mol
Exact Mass380.06
IUPAC NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C12H12ClF3N6O3/c1-6-9(13)10(12(14,15)16)20-21(6)4-2-3-17-11(23)7-5-8(19-18-7)22(24)25/h5H,2-4H2,1H3,(H,17,23)(H,18,19)
InChIKeyMROMRTFBXILLBJ-UHFFFAOYSA-N
XLogP2.32
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.71
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19326191
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
CID 19326077
4-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethylpyrazole-3-carboxamide
CID 19325915
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide
CID 19326180
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19282025
3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide
CID 19326176
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19326112
4-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803657
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-chloropyrazol-1-yl)-2-methylpropanamide
CID 19326146
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-2-methylbenzamide
CID 19326115
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19326185
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide
CID 19323969

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135706763) is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is MROMRTFBXILLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N6O3/c1-6-9(13)10(12(14,15)16)20-21(6)4-2-3-17-11(23)7-5-8(19-18-7)22(24)25/h5H,2-4H2,1H3,(H,17,23)(H,18,19).
What are the key properties of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide?
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 380.71 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135706763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).