1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C28H29N5O2 — CID 152597581

IUPAC1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cc1cncc(Nc2c(-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3)cnn2C)n1
InChIInChI=1S/C28H29N5O2/c1-18(2)14-23-15-29-17-25(31-23)32-26-24(16-30-33(26)3)21-6-4-19(5-7-21)20-8-10-22(11-9-20)28(12-13-28)27(34)35/h4-11,15-18H,12-14H2,1-3H3,(H,31,32)(H,34,35)
InChIKeyYWVCNVGNWLTRMD-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.60
Rot. Bonds8

About 1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 152597581) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID152597581
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cc1cncc(Nc2c(-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3)cnn2C)n1
InChIInChI=1S/C28H29N5O2/c1-18(2)14-23-15-29-17-25(31-23)32-26-24(16-30-33(26)3)21-6-4-19(5-7-21)20-8-10-22(11-9-20)28(12-13-28)27(34)35/h4-11,15-18H,12-14H2,1-3H3,(H,31,32)(H,34,35)
InChIKeyYWVCNVGNWLTRMD-UHFFFAOYSA-N
XLogP5.60
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 152597581) is 1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(C)Cc1cncc(Nc2c(-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3)cnn2C)n1.
What is the InChIKey of 1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is YWVCNVGNWLTRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-18(2)14-23-15-29-17-25(31-23)32-26-24(16-30-33(26)3)21-6-4-19(5-7-21)20-8-10-22(11-9-20)28(12-13-28)27(34)35/h4-11,15-18H,12-14H2,1-3H3,(H,31,32)(H,34,35).
What are the key properties of 1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-methyl-5-[[6-(2-methylpropyl)pyrazin-2-yl]amino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 152597581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).