N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide

C18H14Cl2N4O3 — CID 1223837

IUPACN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N4O3/c1-11-6-13(3-5-17(11)24(26)27)18(25)22-14-8-21-23(10-14)9-12-2-4-15(19)16(20)7-12/h2-8,10H,9H2,1H3,(H,22,25)
InChIKeyPKUUECNZECXSEO-UHFFFAOYSA-N
MW405.24 g/mol
LogP4.71
Rot. Bonds5

About N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide (PubChem CID 1223837) has the molecular formula C18H14Cl2N4O3 and a molecular weight of 405.24 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
PubChem CID1223837
Molecular FormulaC18H14Cl2N4O3
Molecular Weight405.24 g/mol
Exact Mass404.04
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N4O3/c1-11-6-13(3-5-17(11)24(26)27)18(25)22-14-8-21-23(10-14)9-12-2-4-15(19)16(20)7-12/h2-8,10H,9H2,1H3,(H,22,25)
InChIKeyPKUUECNZECXSEO-UHFFFAOYSA-N
XLogP4.71
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 19338191
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19338598
3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide
CID 82781184
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522682
4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide
CID 19340667
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 17024003
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17024025
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271624
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511180
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19400019
3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346845

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide (CID 1223837) is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide?
The InChIKey is PKUUECNZECXSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O3/c1-11-6-13(3-5-17(11)24(26)27)18(25)22-14-8-21-23(10-14)9-12-2-4-15(19)16(20)7-12/h2-8,10H,9H2,1H3,(H,22,25).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide?
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide has a molecular weight of 405.24 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 1223837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).