2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid

C29H35N3O3 — CID 58071764

IUPAC2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)NC3CCC(c4ccccc4)CC3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C29H35N3O3/c1-3-26-25(18-28(33)34)27(4-2)32(31-26)19-20-10-12-23(13-11-20)29(35)30-24-16-14-22(15-17-24)21-8-6-5-7-9-21/h5-13,22,24H,3-4,14-19H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyPCTMDDIOTRBMGT-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.14
Rot. Bonds9

About 2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071764) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071764
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)NC3CCC(c4ccccc4)CC3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C29H35N3O3/c1-3-26-25(18-28(33)34)27(4-2)32(31-26)19-20-10-12-23(13-11-20)29(35)30-24-16-14-22(15-17-24)21-8-6-5-7-9-21/h5-13,22,24H,3-4,14-19H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyPCTMDDIOTRBMGT-UHFFFAOYSA-N
XLogP5.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071689
N-(4-phenylcyclohexyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 55594865
2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 79219433
2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 123977746
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071729
N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide
CID 146094539
4-benzyl-N-cyclopropylbenzamide
CID 45086871
1-benzyl-N-cyclopentyl-5-ethylpyrazole-4-carboxamide
CID 78874188
N-(4-aminocyclohexyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 119474893
[3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazol-4-yl]methanol
CID 82697742
1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone
CID 82697978
N-hydroxy-4-[(4-phenylpiperidin-1-yl)methyl]benzamide
CID 163366143

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071764) is 2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(C(=O)NC3CCC(c4ccccc4)CC3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is PCTMDDIOTRBMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-3-26-25(18-28(33)34)27(4-2)32(31-26)19-20-10-12-23(13-11-20)29(35)30-24-16-14-22(15-17-24)21-8-6-5-7-9-21/h5-13,22,24H,3-4,14-19H2,1-2H3,(H,30,35)(H,33,34).
What are the key properties of 2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 473.62 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).