N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

C17H16Cl2N6O3 — CID 19395579

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)Nc1cnn(Cc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H16Cl2N6O3/c1-11-7-16(25(27)28)22-24(11)6-5-17(26)21-12-8-20-23(9-12)10-13-14(18)3-2-4-15(13)19/h2-4,7-9H,5-6,10H2,1H3,(H,21,26)
InChIKeyMXZWGMJSIAWUAX-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.68
Rot. Bonds7

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19395579) has the molecular formula C17H16Cl2N6O3 and a molecular weight of 423.26 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19395579
Molecular FormulaC17H16Cl2N6O3
Molecular Weight423.26 g/mol
Exact Mass422.07
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)Nc1cnn(Cc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H16Cl2N6O3/c1-11-7-16(25(27)28)22-24(11)6-5-17(26)21-12-8-20-23(9-12)10-13-14(18)3-2-4-15(13)19/h2-4,7-9H,5-6,10H2,1H3,(H,21,26)
InChIKeyMXZWGMJSIAWUAX-UHFFFAOYSA-N
XLogP3.68
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.68
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-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541860
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541833
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19395697
2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]acetamide
CID 19521281
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19285433
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541814
3-(4-bromopyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19395555
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19395536
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569782
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19395492
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566096

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19395579) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1CCC(=O)Nc1cnn(Cc2c(Cl)cccc2Cl)c1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is MXZWGMJSIAWUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N6O3/c1-11-7-16(25(27)28)22-24(11)6-5-17(26)21-12-8-20-23(9-12)10-13-14(18)3-2-4-15(13)19/h2-4,7-9H,5-6,10H2,1H3,(H,21,26).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 423.26 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19395579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).