[1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate

C23H31N3O4 — CID 69362798

IUPAC[1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
SMILESCc1cc(C)cc(-n2cc(OC(=O)O)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)c1
InChIInChI=1S/C23H31N3O4/c1-14(2)26(22(27)18-8-6-15(3)7-9-18)21-20(30-23(28)29)13-25(24-21)19-11-16(4)10-17(5)12-19/h10-15,18H,6-9H2,1-5H3,(H,28,29)
InChIKeyKDUAQLLGUUYUAR-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.11
Rot. Bonds5

About [1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate

[1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate (PubChem CID 69362798) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is [1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
PubChem CID69362798
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name[1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
SMILESCc1cc(C)cc(-n2cc(OC(=O)O)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)c1
InChIInChI=1S/C23H31N3O4/c1-14(2)26(22(27)18-8-6-15(3)7-9-18)21-20(30-23(28)29)13-25(24-21)19-11-16(4)10-17(5)12-19/h10-15,18H,6-9H2,1-5H3,(H,28,29)
InChIKeyKDUAQLLGUUYUAR-UHFFFAOYSA-N
XLogP5.11
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
CID 69366758
[1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
CID 69364006
[1-[4-[(3-methylbenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
CID 69365982
[1-[3-[(2-chlorobenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
CID 69364280
[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]pyrazol-4-yl] hydrogen carbonate
CID 69365568
[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate
CID 69364453
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate
CID 69364067
1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 11524103
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid
CID 69363158
ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 69363944
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 69365267
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate
CID 69363419

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate (CID 69362798) is [1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate is Cc1cc(C)cc(-n2cc(OC(=O)O)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)c1.
What is the InChIKey of [1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?
The InChIKey is KDUAQLLGUUYUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-14(2)26(22(27)18-8-6-15(3)7-9-18)21-20(30-23(28)29)13-25(24-21)19-11-16(4)10-17(5)12-19/h10-15,18H,6-9H2,1-5H3,(H,28,29).
What are the key properties of [1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?
[1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 413.52 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 69362798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).