4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole

C23H22ClN5O2 — CID 19587209

IUPAC4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(C)c(C)c3)c2Cl)cc1C
InChIInChI=1S/C23H22ClN5O2/c1-14-5-7-18(9-16(14)3)22-21(24)23(19-8-6-15(2)17(4)10-19)28(26-22)13-27-12-20(11-25-27)29(30)31/h5-12H,13H2,1-4H3
InChIKeyJXLGTWDNUSCKHW-UHFFFAOYSA-N
MW435.92 g/mol
LogP5.71
Rot. Bonds5

About 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole

4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (PubChem CID 19587209) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
PubChem CID19587209
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(C)c(C)c3)c2Cl)cc1C
InChIInChI=1S/C23H22ClN5O2/c1-14-5-7-18(9-16(14)3)22-21(24)23(19-8-6-15(2)17(4)10-19)28(26-22)13-27-12-20(11-25-27)29(30)31/h5-12H,13H2,1-4H3
InChIKeyJXLGTWDNUSCKHW-UHFFFAOYSA-N
XLogP5.71
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.92
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The IUPAC name of 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (CID 19587209) is 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The canonical SMILES for 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is Cc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(C)c(C)c3)c2Cl)cc1C.
What is the InChIKey of 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The InChIKey is JXLGTWDNUSCKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-14-5-7-18(9-16(14)3)22-21(24)23(19-8-6-15(2)17(4)10-19)28(26-22)13-27-12-20(11-25-27)29(30)31/h5-12H,13H2,1-4H3.
What are the key properties of 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole has a molecular weight of 435.92 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 19587209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).