3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide

C19H21FN6O3 — CID 19411187

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
SMILESCc1nn(CCC(=O)Nc2cc(C)n(Cc3ccccc3F)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H21FN6O3/c1-12-10-17(23-25(12)11-15-6-4-5-7-16(15)20)21-18(27)8-9-24-14(3)19(26(28)29)13(2)22-24/h4-7,10H,8-9,11H2,1-3H3,(H,21,23,27)
InChIKeyXIWZHHSNOJHJNE-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.13
Rot. Bonds7

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide (PubChem CID 19411187) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
PubChem CID19411187
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
SMILESCc1nn(CCC(=O)Nc2cc(C)n(Cc3ccccc3F)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H21FN6O3/c1-12-10-17(23-25(12)11-15-6-4-5-7-16(15)20)21-18(27)8-9-24-14(3)19(26(28)29)13(2)22-24/h4-7,10H,8-9,11H2,1-3H3,(H,21,23,27)
InChIKeyXIWZHHSNOJHJNE-UHFFFAOYSA-N
XLogP3.13
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19337215
3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411218
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19558473
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557844
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19411339
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19337548
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 19558464
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557865
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557862

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide (CID 19411187) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide is Cc1nn(CCC(=O)Nc2cc(C)n(Cc3ccccc3F)n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide?
The InChIKey is XIWZHHSNOJHJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3/c1-12-10-17(23-25(12)11-15-6-4-5-7-16(15)20)21-18(27)8-9-24-14(3)19(26(28)29)13(2)22-24/h4-7,10H,8-9,11H2,1-3H3,(H,21,23,27).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide has a molecular weight of 400.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide is sourced from PubChem (CID 19411187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).