4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole

C21H18ClN5O4 — CID 19587361

IUPAC4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCOc1ccccc1-c1nn(Cn2cc([N+](=O)[O-])cn2)c(-c2ccccc2OC)c1Cl
InChIInChI=1S/C21H18ClN5O4/c1-30-17-9-5-3-7-15(17)20-19(22)21(16-8-4-6-10-18(16)31-2)26(24-20)13-25-12-14(11-23-25)27(28)29/h3-12H,13H2,1-2H3
InChIKeyDFXCPCZVEFUIMA-UHFFFAOYSA-N
MW439.86 g/mol
LogP4.50
Rot. Bonds7

About 4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole

4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (PubChem CID 19587361) has the molecular formula C21H18ClN5O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is 4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
PubChem CID19587361
Molecular FormulaC21H18ClN5O4
Molecular Weight439.86 g/mol
Exact Mass439.10
IUPAC Name4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCOc1ccccc1-c1nn(Cn2cc([N+](=O)[O-])cn2)c(-c2ccccc2OC)c1Cl
InChIInChI=1S/C21H18ClN5O4/c1-30-17-9-5-3-7-15(17)20-19(22)21(16-8-4-6-10-18(16)31-2)26(24-20)13-25-12-14(11-23-25)27(28)29/h3-12H,13H2,1-2H3
InChIKeyDFXCPCZVEFUIMA-UHFFFAOYSA-N
XLogP4.50
TPSA97.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19587258
4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19587209
1-benzyl-4-chloro-3,5-bis(2-methoxyphenyl)pyrazole
CID 19587127
4-chloro-1-[(4-chlorophenyl)methyl]-3,5-bis(2-methoxyphenyl)pyrazole
CID 19586867
4-ethyl-3,5-bis(4-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19587432
4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 17025537
1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole
CID 50999725
3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19586572
2-chloro-6-(2-methoxyphenyl)-4-nitropyridine
CID 114070923
N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 17052763
4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
CID 17025284
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The IUPAC name of 4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (CID 19587361) is 4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The canonical SMILES for 4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is COc1ccccc1-c1nn(Cn2cc([N+](=O)[O-])cn2)c(-c2ccccc2OC)c1Cl.
What is the InChIKey of 4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The InChIKey is DFXCPCZVEFUIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4/c1-30-17-9-5-3-7-15(17)20-19(22)21(16-8-4-6-10-18(16)31-2)26(24-20)13-25-12-14(11-23-25)27(28)29/h3-12H,13H2,1-2H3.
What are the key properties of 4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole has a molecular weight of 439.86 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-bis(2-methoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 19587361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).