4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid

C18H29N3O3 — CID 75429285

IUPAC4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H29N3O3/c1-11(2)10-21-13(4)16(12(3)20-21)9-17(22)19-15-7-5-14(6-8-15)18(23)24/h11,14-15H,5-10H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyDKFOIGJZGDOBGD-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.46
Rot. Bonds6

About 4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid

4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 75429285) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID75429285
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H29N3O3/c1-11(2)10-21-13(4)16(12(3)20-21)9-17(22)19-15-7-5-14(6-8-15)18(23)24/h11,14-15H,5-10H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyDKFOIGJZGDOBGD-UHFFFAOYSA-N
XLogP2.46
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66031336
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]acetamide
CID 111464025
(2R)-N-cyclopropyl-1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]pyrrolidine-2-carboxamide
CID 51936536
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-ethylpiperidin-4-yl)propanamide
CID 36813556
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37294430
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-phenylethyl)acetamide
CID 46652170
(2S,3S)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 119193935
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid
CID 65296103
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445392
N-(1-cyclopropylpyrrolidin-3-yl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 47077026
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119536142
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea
CID 11936484

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 75429285) is 4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid is Cc1nn(CC(C)C)c(C)c1CC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is DKFOIGJZGDOBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-11(2)10-21-13(4)16(12(3)20-21)9-17(22)19-15-7-5-14(6-8-15)18(23)24/h11,14-15H,5-10H2,1-4H3,(H,19,22)(H,23,24).
What are the key properties of 4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 335.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 75429285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).