2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide

C16H27N5O3 — CID 95784260

IUPAC2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide
SMILESC[C@H]1CC(C)(C)C[C@](CO)(NC(=O)Nc2cnn(CC(N)=O)c2)C1
InChIInChI=1S/C16H27N5O3/c1-11-4-15(2,3)9-16(5-11,10-22)20-14(24)19-12-6-18-21(7-12)8-13(17)23/h6-7,11,22H,4-5,8-10H2,1-3H3,(H2,17,23)(H2,19,20,24)/t11-,16+/m0/s1
InChIKeyFDIWHAZJNGHESG-MEDUHNTESA-N
MW337.42 g/mol
LogP1.07
Rot. Bonds5

About 2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide

2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide (PubChem CID 95784260) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide
PubChem CID95784260
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide
SMILESC[C@H]1CC(C)(C)C[C@](CO)(NC(=O)Nc2cnn(CC(N)=O)c2)C1
InChIInChI=1S/C16H27N5O3/c1-11-4-15(2,3)9-16(5-11,10-22)20-14(24)19-12-6-18-21(7-12)8-13(17)23/h6-7,11,22H,4-5,8-10H2,1-3H3,(H2,17,23)(H2,19,20,24)/t11-,16+/m0/s1
InChIKeyFDIWHAZJNGHESG-MEDUHNTESA-N
XLogP1.07
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]carbamoylamino]pyrazol-1-yl]acetamide
CID 95131122
1-cyclopropyl-3-[(1R,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]urea
CID 95784243
[3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol
CID 111757457
1-(aminomethyl)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]cyclopentane-1-carboxamide
CID 81489718
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119728654
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CID 95151390
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CID 95132232
2-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]pyrazol-1-yl]acetic acid
CID 107000358
2-[4-[(3-methylcyclopentyl)methylcarbamoylamino]pyrazol-1-yl]acetic acid
CID 107414546
2-[4-(cycloheptylamino)pyrazol-1-yl]acetamide
CID 43695123
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-bromopropanamide
CID 107903728
tert-butyl N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]carbamate
CID 65143031

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide?
The IUPAC name of 2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide (CID 95784260) is 2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide is C[C@H]1CC(C)(C)C[C@](CO)(NC(=O)Nc2cnn(CC(N)=O)c2)C1.
What is the InChIKey of 2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide?
The InChIKey is FDIWHAZJNGHESG-MEDUHNTESA-N. The full InChI is InChI=1S/C16H27N5O3/c1-11-4-15(2,3)9-16(5-11,10-22)20-14(24)19-12-6-18-21(7-12)8-13(17)23/h6-7,11,22H,4-5,8-10H2,1-3H3,(H2,17,23)(H2,19,20,24)/t11-,16+/m0/s1.
What are the key properties of 2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide?
2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide has a molecular weight of 337.42 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]carbamoylamino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 95784260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).