4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid

C14H22N4O3 — CID 102806619

IUPAC4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)cc1NC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H22N4O3/c1-9-12(8-18(2)17-9)16-14(21)15-7-10-3-5-11(6-4-10)13(19)20/h8,10-11H,3-7H2,1-2H3,(H,19,20)(H2,15,16,21)
InChIKeyDMKPIMBPYRAIIZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.74
Rot. Bonds4

About 4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 102806619) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID102806619
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)cc1NC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H22N4O3/c1-9-12(8-18(2)17-9)16-14(21)15-7-10-3-5-11(6-4-10)13(19)20/h8,10-11H,3-7H2,1-2H3,(H,19,20)(H2,15,16,21)
InChIKeyDMKPIMBPYRAIIZ-UHFFFAOYSA-N
XLogP1.74
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 102806619) is 4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is Cc1nn(C)cc1NC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DMKPIMBPYRAIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9-12(8-18(2)17-9)16-14(21)15-7-10-3-5-11(6-4-10)13(19)20/h8,10-11H,3-7H2,1-2H3,(H,19,20)(H2,15,16,21).
What are the key properties of 4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102806619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).