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

C29H29ClN4O4 — CID 90823093

IUPAC2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2cn[nH]c2-c2cc(Cl)c(OCc3ccccc3)cc2OCc2ccccc2)CC1
InChIInChI=1S/C29H29ClN4O4/c30-24-15-23(29-25(17-31-32-29)34-13-11-33(12-14-34)18-28(35)36)26(37-19-21-7-3-1-4-8-21)16-27(24)38-20-22-9-5-2-6-10-22/h1-10,15-17H,11-14,18-20H2,(H,31,32)(H,35,36)
InChIKeyKYCBRABQVXWDKR-UHFFFAOYSA-N
MW533.03 g/mol
LogP5.09
Rot. Bonds10

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

2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid (PubChem CID 90823093) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is 2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid
PubChem CID90823093
Molecular FormulaC29H29ClN4O4
Molecular Weight533.03 g/mol
Exact Mass532.19
IUPAC Name2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2cn[nH]c2-c2cc(Cl)c(OCc3ccccc3)cc2OCc2ccccc2)CC1
InChIInChI=1S/C29H29ClN4O4/c30-24-15-23(29-25(17-31-32-29)34-13-11-33(12-14-34)18-28(35)36)26(37-19-21-7-3-1-4-8-21)16-27(24)38-20-22-9-5-2-6-10-22/h1-10,15-17H,11-14,18-20H2,(H,31,32)(H,35,36)
InChIKeyKYCBRABQVXWDKR-UHFFFAOYSA-N
XLogP5.09
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone
CID 58879171
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-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile
CID 135516868
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
5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid
CID 70850461
1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone
CID 142912463
2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid
CID 23441618
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
4-chloro-3-(2-phenylmethoxyphenyl)benzoic acid
CID 53228674
1-(2-chloro-4-phenylmethoxyphenyl)-4-(2-phenylethyl)piperazine
CID 23111462

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid (CID 90823093) is 2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2cn[nH]c2-c2cc(Cl)c(OCc3ccccc3)cc2OCc2ccccc2)CC1.
What is the InChIKey of 2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid?
The InChIKey is KYCBRABQVXWDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c30-24-15-23(29-25(17-31-32-29)34-13-11-33(12-14-34)18-28(35)36)26(37-19-21-7-3-1-4-8-21)16-27(24)38-20-22-9-5-2-6-10-22/h1-10,15-17H,11-14,18-20H2,(H,31,32)(H,35,36).
What are the key properties of 2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid?
2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 533.03 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 90823093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).