ethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate

C13H21N3O2 — CID 684548

IUPACethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC2CCCCC2)c1N
InChIInChI=1S/C13H21N3O2/c1-2-18-13(17)11-8-15-16(12(11)14)9-10-6-4-3-5-7-10/h8,10H,2-7,9,14H2,1H3
InChIKeyCZIRWBHWENPONT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.22
Rot. Bonds4

About ethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate

ethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate (PubChem CID 684548) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate
PubChem CID684548
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC2CCCCC2)c1N
InChIInChI=1S/C13H21N3O2/c1-2-18-13(17)11-8-15-16(12(11)14)9-10-6-4-3-5-7-10/h8,10H,2-7,9,14H2,1H3
InChIKeyCZIRWBHWENPONT-UHFFFAOYSA-N
XLogP2.22
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate
CID 271299
Ethyl 5-amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carboxylate
CID 429881
ethyl 3-amino-1-methyl-1H-pyrazole-4-carboxylate
CID 252927
methyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate
CID 15140326
ethyl 5-isocyanato-1-methyl-1H-pyrazole-4-carboxylate
CID 83383185
ethyl 5-amino-1-(tert-butyl)-1H-pyrazole-4-carboxylate
CID 13809946
ethyl 5-amino-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylate
CID 22831608
Ethyl 5-amino-1-[1-(4-methylpentanoyl)piperidin-4-yl]pyrazole-4-carboxylate
CID 53611870
Ethyl 5-amino-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]pyrazole-4-carboxylate
CID 53616820
Ethyl 5-amino-1-[1-(2-cyclopentylacetyl)piperidin-4-yl]pyrazole-4-carboxylate
CID 53619975
ethyl 5-amino-1-(2-cyanoethyl)-1H-pyrazole-4-carboxylate
CID 4739105
ethyl 5-cyclopropyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo(1,5-a)pyrimidine-3-carboxylate
CID 4767637

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate (CID 684548) is ethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC2CCCCC2)c1N.
What is the InChIKey of ethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate?
The InChIKey is CZIRWBHWENPONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-18-13(17)11-8-15-16(12(11)14)9-10-6-4-3-5-7-10/h8,10H,2-7,9,14H2,1H3.
What are the key properties of ethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(cyclohexylmethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 684548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).