N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

C16H14ClN7O5 — CID 19529960

IUPACN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C16H14ClN7O5/c1-10-15(23(26)27)16(24(28)29)20-22(10)9-14(25)19-13-4-2-3-11(5-13)7-21-8-12(17)6-18-21/h2-6,8H,7,9H2,1H3,(H,19,25)
InChIKeyRCMKNFLJIUCGPT-UHFFFAOYSA-N
MW419.79 g/mol
LogP2.54
Rot. Bonds7

About N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (PubChem CID 19529960) has the molecular formula C16H14ClN7O5 and a molecular weight of 419.79 g/mol. Its IUPAC name is N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
PubChem CID19529960
Molecular FormulaC16H14ClN7O5
Molecular Weight419.79 g/mol
Exact Mass419.07
IUPAC NameN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C16H14ClN7O5/c1-10-15(23(26)27)16(24(28)29)20-22(10)9-14(25)19-13-4-2-3-11(5-13)7-21-8-12(17)6-18-21/h2-6,8H,7,9H2,1H3,(H,19,25)
InChIKeyRCMKNFLJIUCGPT-UHFFFAOYSA-N
XLogP2.54
TPSA151.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19529423
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266510
N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19395788
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19497391
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19529260
3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide
CID 19565652
4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 51699136
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511020
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472126
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19529690
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515989

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (CID 19529960) is N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1cccc(Cn2cc(Cl)cn2)c1.
What is the InChIKey of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The InChIKey is RCMKNFLJIUCGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O5/c1-10-15(23(26)27)16(24(28)29)20-22(10)9-14(25)19-13-4-2-3-11(5-13)7-21-8-12(17)6-18-21/h2-6,8H,7,9H2,1H3,(H,19,25).
What are the key properties of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide has a molecular weight of 419.79 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19529960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).