4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid

C17H28N4O3 — CID 122008999

IUPAC4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(C)c1CCCNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H28N4O3/c1-11-15(12(2)21(3)20-11)5-4-10-18-17(24)19-14-8-6-13(7-9-14)16(22)23/h13-14H,4-10H2,1-3H3,(H,22,23)(H2,18,19,24)
InChIKeyDVVLGKFQCQBZDY-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.91
Rot. Bonds6

About 4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122008999) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122008999
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(C)c1CCCNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H28N4O3/c1-11-15(12(2)21(3)20-11)5-4-10-18-17(24)19-14-8-6-13(7-9-14)16(22)23/h13-14H,4-10H2,1-3H3,(H,22,23)(H2,18,19,24)
InChIKeyDVVLGKFQCQBZDY-UHFFFAOYSA-N
XLogP1.91
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66031336
1-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 124612268
1-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 78860632
4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000907
N-(4-methylcyclohexyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 36908003
1-cyclopentyl-3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]urea
CID 110747761
4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122024453
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 79381463
1-propan-2-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 110747749
N-cyclohexyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 18129488
4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113450614
1-[(R)-cyclobutyl(phenyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95318618

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122008999) is 4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid is Cc1nn(C)c(C)c1CCCNC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DVVLGKFQCQBZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-11-15(12(2)21(3)20-11)5-4-10-18-17(24)19-14-8-6-13(7-9-14)16(22)23/h13-14H,4-10H2,1-3H3,(H,22,23)(H2,18,19,24).
What are the key properties of 4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3,5-trimethylpyrazol-4-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122008999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).