4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid

C17H29N3O2 — CID 120509775

IUPAC4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCc1nn(C(C)(C)C)c(C)c1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H29N3O2/c1-11-15(12(2)20(19-11)17(3,4)5)10-18-14-8-6-13(7-9-14)16(21)22/h13-14,18H,6-10H2,1-5H3,(H,21,22)
InChIKeyKLVGTSJTXWXCKM-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.99
Rot. Bonds4

About 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid

4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509775) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509775
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCc1nn(C(C)(C)C)c(C)c1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H29N3O2/c1-11-15(12(2)20(19-11)17(3,4)5)10-18-14-8-6-13(7-9-14)16(21)22/h13-14,18H,6-10H2,1-5H3,(H,21,22)
InChIKeyKLVGTSJTXWXCKM-UHFFFAOYSA-N
XLogP2.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid (CID 120509775) is 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid is Cc1nn(C(C)(C)C)c(C)c1CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KLVGTSJTXWXCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-11-15(12(2)20(19-11)17(3,4)5)10-18-14-8-6-13(7-9-14)16(21)22/h13-14,18H,6-10H2,1-5H3,(H,21,22).
What are the key properties of 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid?
4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 307.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).