2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C25H35N3O3 — CID 58071722

IUPAC2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)NC3CCC(C)(C)CC3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H35N3O3/c1-5-21-20(15-23(29)30)22(6-2)28(27-21)16-17-7-9-18(10-8-17)24(31)26-19-11-13-25(3,4)14-12-19/h7-10,19H,5-6,11-16H2,1-4H3,(H,26,31)(H,29,30)
InChIKeyLQIBEKOQJQSTPG-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.38
Rot. Bonds8

About 2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071722) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071722
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)NC3CCC(C)(C)CC3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H35N3O3/c1-5-21-20(15-23(29)30)22(6-2)28(27-21)16-17-7-9-18(10-8-17)24(31)26-19-11-13-25(3,4)14-12-19/h7-10,19H,5-6,11-16H2,1-4H3,(H,26,31)(H,29,30)
InChIKeyLQIBEKOQJQSTPG-UHFFFAOYSA-N
XLogP4.38
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071722) is 2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(C(=O)NC3CCC(C)(C)CC3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is LQIBEKOQJQSTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-5-21-20(15-23(29)30)22(6-2)28(27-21)16-17-7-9-18(10-8-17)24(31)26-19-11-13-25(3,4)14-12-19/h7-10,19H,5-6,11-16H2,1-4H3,(H,26,31)(H,29,30).
What are the key properties of 2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 425.57 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(4,4-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).