1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone

C25H21ClN2O3 — CID 58879171

IUPAC1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1cn[nH]c1-c1cc(Cl)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C25H21ClN2O3/c1-17(29)21-14-27-28-25(21)20-12-22(26)24(31-16-19-10-6-3-7-11-19)13-23(20)30-15-18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,27,28)
InChIKeyZGEMQQLLQSBHSZ-UHFFFAOYSA-N
MW432.91 g/mol
LogP6.09
Rot. Bonds8

About 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone

1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone (PubChem CID 58879171) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone
PubChem CID58879171
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1cn[nH]c1-c1cc(Cl)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C25H21ClN2O3/c1-17(29)21-14-27-28-25(21)20-12-22(26)24(31-16-19-10-6-3-7-11-19)13-23(20)30-15-18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,27,28)
InChIKeyZGEMQQLLQSBHSZ-UHFFFAOYSA-N
XLogP6.09
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane
CID 90872761
2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid
CID 90823093
5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid
CID 70850461
1-[4-(2-chlorophenyl)-2-phenylmethoxyphenyl]ethanone
CID 171037801
4-amino-5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 123255919
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid
CID 142773781
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
1-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]ethanone
CID 24773453
1-[4-(3-chloro-2-fluorophenyl)-2-phenylmethoxyphenyl]ethanone
CID 171037805
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
1-(3,4-dichloro-2-phenylmethoxyphenyl)ethanone
CID 14203026
1-[2-phenylmethoxy-4-(phenylmethoxymethyl)phenyl]ethanone
CID 147786681

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone (CID 58879171) is 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone is CC(=O)c1cn[nH]c1-c1cc(Cl)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone?
The InChIKey is ZGEMQQLLQSBHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-17(29)21-14-27-28-25(21)20-12-22(26)24(31-16-19-10-6-3-7-11-19)13-23(20)30-15-18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,27,28).
What are the key properties of 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone?
1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone has a molecular weight of 432.91 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 58879171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).