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

C23H31N3O4 — CID 69364006

IUPAC[1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
SMILESCCc1ccc(-n2cc(OC(=O)O)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)cc1
InChIInChI=1S/C23H31N3O4/c1-5-17-8-12-19(13-9-17)25-14-20(30-23(28)29)21(24-25)26(15(2)3)22(27)18-10-6-16(4)7-11-18/h8-9,12-16,18H,5-7,10-11H2,1-4H3,(H,28,29)
InChIKeyPQBDZRPBEMEGDY-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.06
Rot. Bonds6

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

[1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate (PubChem CID 69364006) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
PubChem CID69364006
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name[1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
SMILESCCc1ccc(-n2cc(OC(=O)O)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)cc1
InChIInChI=1S/C23H31N3O4/c1-5-17-8-12-19(13-9-17)25-14-20(30-23(28)29)21(24-25)26(15(2)3)22(27)18-10-6-16(4)7-11-18/h8-9,12-16,18H,5-7,10-11H2,1-4H3,(H,28,29)
InChIKeyPQBDZRPBEMEGDY-UHFFFAOYSA-N
XLogP5.06
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.06
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]pyrazole-4-carboxylic acid
CID 11524103
[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate
CID 69364453
[1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
CID 69362798
[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]pyrazol-4-yl] hydrogen carbonate
CID 69365568
[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
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
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid
CID 69363158
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate
CID 71198712

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate (CID 69364006) is [1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate is CCc1ccc(-n2cc(OC(=O)O)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?
The InChIKey is PQBDZRPBEMEGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-5-17-8-12-19(13-9-17)25-14-20(30-23(28)29)21(24-25)26(15(2)3)22(27)18-10-6-16(4)7-11-18/h8-9,12-16,18H,5-7,10-11H2,1-4H3,(H,28,29).
What are the key properties of [1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?
[1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 413.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 69364006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).