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

C12H12ClF3N6O3 — CID 19325897

IUPACN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClF3N6O3/c1-6-8(13)10(12(14,15)16)20-21(6)4-2-3-17-11(23)9-7(22(24)25)5-18-19-9/h5H,2-4H2,1H3,(H,17,23)(H,18,19)
InChIKeyIJRHHNGTGGHWCV-UHFFFAOYSA-N
MW380.71 g/mol
LogP2.32
Rot. Bonds6

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

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19325897) 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]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19325897
Molecular FormulaC12H12ClF3N6O3
Molecular Weight380.71 g/mol
Exact Mass380.06
IUPAC NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClF3N6O3/c1-6-8(13)10(12(14,15)16)20-21(6)4-2-3-17-11(23)9-7(22(24)25)5-18-19-9/h5H,2-4H2,1H3,(H,17,23)(H,18,19)
InChIKeyIJRHHNGTGGHWCV-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazole-5-carboxamide (CID 19325897) is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazole-5-carboxamide is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is IJRHHNGTGGHWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N6O3/c1-6-8(13)10(12(14,15)16)20-21(6)4-2-3-17-11(23)9-7(22(24)25)5-18-19-9/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]-4-nitro-1H-pyrazole-5-carboxamide?
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazole-5-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]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19325897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).