4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid

C18H23N3O2 — CID 120509868

IUPAC4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2[nH]ncc2CNC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-12-2-4-13(5-3-12)17-15(11-20-21-17)10-19-16-8-6-14(7-9-16)18(22)23/h2-5,11,14,16,19H,6-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyYBYNFUYBTJTSTG-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.12
Rot. Bonds5

About 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid

4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509868) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509868
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2[nH]ncc2CNC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-12-2-4-13(5-3-12)17-15(11-20-21-17)10-19-16-8-6-14(7-9-16)18(22)23/h2-5,11,14,16,19H,6-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyYBYNFUYBTJTSTG-UHFFFAOYSA-N
XLogP3.12
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclopentane-1-carboxylic acid
CID 138021569
4-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]cyclohexan-1-amine
CID 47114367
4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride
CID 56827879
trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid
CID 167787247
N-[[5-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine
CID 79485255
3-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]cyclopentan-1-amine
CID 114544063
4-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509853
(6R)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95314631
3-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]cyclobutan-1-amine
CID 115671480
2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid
CID 17461527
4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509648
N-[4-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]cyclopentanecarboxamide
CID 42431836

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid (CID 120509868) is 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid is Cc1ccc(-c2[nH]ncc2CNC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YBYNFUYBTJTSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-2-4-13(5-3-12)17-15(11-20-21-17)10-19-16-8-6-14(7-9-16)18(22)23/h2-5,11,14,16,19H,6-10H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid?
4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).