N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide

C18H18ClFN6O3 — CID 19393738

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H18ClFN6O3/c1-11-18(22-17(27)6-7-24-9-13(8-21-24)26(28)29)12(2)25(23-11)10-14-15(19)4-3-5-16(14)20/h3-5,8-9H,6-7,10H2,1-2H3,(H,22,27)
InChIKeyDMOZJSSISQNIGA-UHFFFAOYSA-N
MW420.83 g/mol
LogP3.47
Rot. Bonds7

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19393738) has the molecular formula C18H18ClFN6O3 and a molecular weight of 420.83 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID19393738
Molecular FormulaC18H18ClFN6O3
Molecular Weight420.83 g/mol
Exact Mass420.11
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H18ClFN6O3/c1-11-18(22-17(27)6-7-24-9-13(8-21-24)26(28)29)12(2)25(23-11)10-14-15(19)4-3-5-16(14)20/h3-5,8-9H,6-7,10H2,1-2H3,(H,22,27)
InChIKeyDMOZJSSISQNIGA-UHFFFAOYSA-N
XLogP3.47
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 53.47
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-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19412151
methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406698
3-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393446
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea
CID 2212241
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555640
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494890
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-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568128
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515995
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19335519
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19410356
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19337696

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide (CID 19393738) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide is Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)CCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is DMOZJSSISQNIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O3/c1-11-18(22-17(27)6-7-24-9-13(8-21-24)26(28)29)12(2)25(23-11)10-14-15(19)4-3-5-16(14)20/h3-5,8-9H,6-7,10H2,1-2H3,(H,22,27).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 420.83 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19393738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).