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

C21H26ClN3O4 — CID 69366758

IUPAC[1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
SMILESCC1CCC(C(=O)N(c2nn(-c3ccc(Cl)cc3)cc2OC(=O)O)C(C)C)CC1
InChIInChI=1S/C21H26ClN3O4/c1-13(2)25(20(26)15-6-4-14(3)5-7-15)19-18(29-21(27)28)12-24(23-19)17-10-8-16(22)9-11-17/h8-15H,4-7H2,1-3H3,(H,27,28)
InChIKeyBBDLELQJDGWYDL-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.15
Rot. Bonds5

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

[1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate (PubChem CID 69366758) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
PubChem CID69366758
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name[1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
SMILESCC1CCC(C(=O)N(c2nn(-c3ccc(Cl)cc3)cc2OC(=O)O)C(C)C)CC1
InChIInChI=1S/C21H26ClN3O4/c1-13(2)25(20(26)15-6-4-14(3)5-7-15)19-18(29-21(27)28)12-24(23-19)17-10-8-16(22)9-11-17/h8-15H,4-7H2,1-3H3,(H,27,28)
InChIKeyBBDLELQJDGWYDL-UHFFFAOYSA-N
XLogP5.15
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
CID 69364006
[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
[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-[(2-chlorobenzoyl)amino]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
CID 69364280
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
1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69398918

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate (CID 69366758) is [1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate is CC1CCC(C(=O)N(c2nn(-c3ccc(Cl)cc3)cc2OC(=O)O)C(C)C)CC1.
What is the InChIKey of [1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?
The InChIKey is BBDLELQJDGWYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-13(2)25(20(26)15-6-4-14(3)5-7-15)19-18(29-21(27)28)12-24(23-19)17-10-8-16(22)9-11-17/h8-15H,4-7H2,1-3H3,(H,27,28).
What are the key properties of [1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate?
[1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 419.91 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 69366758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).