methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate

C14H24N4O3 — CID 102808783

IUPACmethyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate
SMILESCCCCn1nc(NC2CCOCC2)c(C(=O)OC)c1N
InChIInChI=1S/C14H24N4O3/c1-3-4-7-18-12(15)11(14(19)20-2)13(17-18)16-10-5-8-21-9-6-10/h10H,3-9,15H2,1-2H3,(H,16,17)
InChIKeyRBRCRGWOGNRYKN-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.64
Rot. Bonds6

About methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate

methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate (PubChem CID 102808783) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate
PubChem CID102808783
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Namemethyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate
SMILESCCCCn1nc(NC2CCOCC2)c(C(=O)OC)c1N
InChIInChI=1S/C14H24N4O3/c1-3-4-7-18-12(15)11(14(19)20-2)13(17-18)16-10-5-8-21-9-6-10/h10H,3-9,15H2,1-2H3,(H,16,17)
InChIKeyRBRCRGWOGNRYKN-UHFFFAOYSA-N
XLogP1.64
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-amino-1-butyl-3-(1-cyclopropylethylamino)pyrazole-4-carboxylate
CID 102808792
methyl 5-amino-3-(cyclopropylamino)-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
CID 102808980
methyl 5-amino-3-(cyclobutylamino)-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
CID 102808982
methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate
CID 102808675
methyl 5-amino-1-tert-butyl-3-(cyclohexylamino)pyrazole-4-carboxylate
CID 102808403
methyl 5-amino-3-(cyclopropylamino)-1-(2-hydroxycyclopentyl)pyrazole-4-carboxylate
CID 102808998
methyl 5-amino-3-(cyclopropylamino)-1-(2-hydroxycyclohexyl)pyrazole-4-carboxylate
CID 102809010
methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate
CID 102808565
2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid
CID 102809099
2-[5-amino-4-cyano-3-(oxan-4-ylamino)pyrazol-1-yl]acetic acid
CID 102796631
methyl 5-amino-3-(dimethylamino)-1-propylpyrazole-4-carboxylate
CID 102808706
methyl 5-amino-3-(cyclopropylamino)-1-(2-methylphenyl)pyrazole-4-carboxylate
CID 102808304

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate (CID 102808783) is methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate is CCCCn1nc(NC2CCOCC2)c(C(=O)OC)c1N.
What is the InChIKey of methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate?
The InChIKey is RBRCRGWOGNRYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-3-4-7-18-12(15)11(14(19)20-2)13(17-18)16-10-5-8-21-9-6-10/h10H,3-9,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate?
methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 102808783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).