1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C25H21ClN4O2 — CID 157378479

IUPAC1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cc1cncc(Cl)n1
InChIInChI=1S/C25H21ClN4O2/c1-30-22(12-20-13-27-15-23(26)29-20)21(14-28-30)18-4-2-16(3-5-18)17-6-8-19(9-7-17)25(10-11-25)24(31)32/h2-9,13-15H,10-12H2,1H3,(H,31,32)
InChIKeyBKPDIDYCSJEBKL-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.90
Rot. Bonds6

About 1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 157378479) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID157378479
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC Name1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cc1cncc(Cl)n1
InChIInChI=1S/C25H21ClN4O2/c1-30-22(12-20-13-27-15-23(26)29-20)21(14-28-30)18-4-2-16(3-5-18)17-6-8-19(9-7-17)25(10-11-25)24(31)32/h2-9,13-15H,10-12H2,1H3,(H,31,32)
InChIKeyBKPDIDYCSJEBKL-UHFFFAOYSA-N
XLogP4.90
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 157378479) is 1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cc1cncc(Cl)n1.
What is the InChIKey of 1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BKPDIDYCSJEBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-30-22(12-20-13-27-15-23(26)29-20)21(14-28-30)18-4-2-16(3-5-18)17-6-8-19(9-7-17)25(10-11-25)24(31)32/h2-9,13-15H,10-12H2,1H3,(H,31,32).
What are the key properties of 1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 444.92 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 157378479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).