3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid

C18H14Cl2N2O4 — CID 68632314

IUPAC3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(COc2c(Cl)cc(-c3cc(C(=O)O)[nH]n3)cc2Cl)cc1
InChIInChI=1S/C18H14Cl2N2O4/c1-25-12-4-2-10(3-5-12)9-26-17-13(19)6-11(7-14(17)20)15-8-16(18(23)24)22-21-15/h2-8H,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyITFBOHMEFANAJX-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.67
Rot. Bonds6

About 3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid

3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 68632314) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID68632314
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(COc2c(Cl)cc(-c3cc(C(=O)O)[nH]n3)cc2Cl)cc1
InChIInChI=1S/C18H14Cl2N2O4/c1-25-12-4-2-10(3-5-12)9-26-17-13(19)6-11(7-14(17)20)15-8-16(18(23)24)22-21-15/h2-8H,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyITFBOHMEFANAJX-UHFFFAOYSA-N
XLogP4.67
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 4017523
3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 4559405
3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
CID 64528429
3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336054
3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4527834
3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 131955014
3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117425059
1-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide
CID 59363114
N-[(4-methoxyphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3684671
3-(3-methoxyphenyl)-N-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46856863
3-(6-chloro-2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117420526

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid (CID 68632314) is 3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid is COc1ccc(COc2c(Cl)cc(-c3cc(C(=O)O)[nH]n3)cc2Cl)cc1.
What is the InChIKey of 3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is ITFBOHMEFANAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c1-25-12-4-2-10(3-5-12)9-26-17-13(19)6-11(7-14(17)20)15-8-16(18(23)24)22-21-15/h2-8H,9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid?
3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 393.23 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 68632314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).