4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid

C22H31N3O2 — CID 120509648

IUPAC4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-n2cc(CNC3CCC(C(=O)O)CC3)c(C(C)(C)C)n2)cc1
InChIInChI=1S/C22H31N3O2/c1-15-5-11-19(12-6-15)25-14-17(20(24-25)22(2,3)4)13-23-18-9-7-16(8-10-18)21(26)27/h5-6,11-12,14,16,18,23H,7-10,13H2,1-4H3,(H,26,27)
InChIKeyXRASDDCUDYCEGK-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.21
Rot. Bonds5

About 4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid

4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509648) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509648
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-n2cc(CNC3CCC(C(=O)O)CC3)c(C(C)(C)C)n2)cc1
InChIInChI=1S/C22H31N3O2/c1-15-5-11-19(12-6-15)25-14-17(20(24-25)22(2,3)4)13-23-18-9-7-16(8-10-18)21(26)27/h5-6,11-12,14,16,18,23H,7-10,13H2,1-4H3,(H,26,27)
InChIKeyXRASDDCUDYCEGK-UHFFFAOYSA-N
XLogP4.21
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509853
1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 122035616
2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128877
4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509868
4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509707
4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509710
[4-[(3-tert-butyl-1-phenylpyrazol-4-yl)methylamino]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 99799356
4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509775
[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646880
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509901
4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808677
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049

Frequently Asked Questions

What is the IUPAC name of 4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid (CID 120509648) is 4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid is Cc1ccc(-n2cc(CNC3CCC(C(=O)O)CC3)c(C(C)(C)C)n2)cc1.
What is the InChIKey of 4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is XRASDDCUDYCEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-15-5-11-19(12-6-15)25-14-17(20(24-25)22(2,3)4)13-23-18-9-7-16(8-10-18)21(26)27/h5-6,11-12,14,16,18,23H,7-10,13H2,1-4H3,(H,26,27).
What are the key properties of 4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid?
4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 369.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).