methyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate

C18H28N4O3 — CID 71513580

IUPACmethyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2ncc(C(=O)NC3CCCCC3)c2N)CC1
InChIInChI=1S/C18H28N4O3/c1-25-18(24)12-7-9-14(10-8-12)22-16(19)15(11-20-22)17(23)21-13-5-3-2-4-6-13/h11-14H,2-10,19H2,1H3,(H,21,23)
InChIKeyGRXCPTGRDLTGDG-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.43
Rot. Bonds4

About methyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate

methyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 71513580) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID71513580
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Namemethyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2ncc(C(=O)NC3CCCCC3)c2N)CC1
InChIInChI=1S/C18H28N4O3/c1-25-18(24)12-7-9-14(10-8-12)22-16(19)15(11-20-22)17(23)21-13-5-3-2-4-6-13/h11-14H,2-10,19H2,1H3,(H,21,23)
InChIKeyGRXCPTGRDLTGDG-UHFFFAOYSA-N
XLogP2.43
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate (CID 71513580) is methyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2ncc(C(=O)NC3CCCCC3)c2N)CC1.
What is the InChIKey of methyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is GRXCPTGRDLTGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-25-18(24)12-7-9-14(10-8-12)22-16(19)15(11-20-22)17(23)21-13-5-3-2-4-6-13/h11-14H,2-10,19H2,1H3,(H,21,23).
What are the key properties of methyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-4-(cyclohexylcarbamoyl)pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 71513580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).