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

C27H39N3O3 — CID 58071662

IUPAC2-[1-[[4-[(4-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)NC3CCC(C(C)(C)C)CC3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H39N3O3/c1-6-23-22(16-25(31)32)24(7-2)30(29-23)17-18-8-10-19(11-9-18)26(33)28-21-14-12-20(13-15-21)27(3,4)5/h8-11,20-21H,6-7,12-17H2,1-5H3,(H,28,33)(H,31,32)
InChIKeyKPCJDFQAYSRNBR-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.02
Rot. Bonds8

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

2-[1-[[4-[(4-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071662) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-[1-[[4-[(4-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071662
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name2-[1-[[4-[(4-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)NC3CCC(C(C)(C)C)CC3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H39N3O3/c1-6-23-22(16-25(31)32)24(7-2)30(29-23)17-18-8-10-19(11-9-18)26(33)28-21-14-12-20(13-15-21)27(3,4)5/h8-11,20-21H,6-7,12-17H2,1-5H3,(H,28,33)(H,31,32)
InChIKeyKPCJDFQAYSRNBR-UHFFFAOYSA-N
XLogP5.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.02
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-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071662) is 2-[1-[[4-[(4-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(C(=O)NC3CCC(C(C)(C)C)CC3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(4-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is KPCJDFQAYSRNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-6-23-22(16-25(31)32)24(7-2)30(29-23)17-18-8-10-19(11-9-18)26(33)28-21-14-12-20(13-15-21)27(3,4)5/h8-11,20-21H,6-7,12-17H2,1-5H3,(H,28,33)(H,31,32).
What are the key properties of 2-[1-[[4-[(4-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 453.63 g/mol, XLogP of 5.02, 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-tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).