methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate

C14H20N4O2 — CID 64799579

IUPACmethyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
SMILESCCC(C)n1ccc(Cn2cc(N)cc2C(=O)OC)n1
InChIInChI=1S/C14H20N4O2/c1-4-10(2)18-6-5-12(16-18)9-17-8-11(15)7-13(17)14(19)20-3/h5-8,10H,4,9,15H2,1-3H3
InChIKeyBBHFDICKBBLSCJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.07
Rot. Bonds5

About methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate

methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate (PubChem CID 64799579) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
PubChem CID64799579
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Namemethyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
SMILESCCC(C)n1ccc(Cn2cc(N)cc2C(=O)OC)n1
InChIInChI=1S/C14H20N4O2/c1-4-10(2)18-6-5-12(16-18)9-17-8-11(15)7-13(17)14(19)20-3/h5-8,10H,4,9,15H2,1-3H3
InChIKeyBBHFDICKBBLSCJ-UHFFFAOYSA-N
XLogP2.07
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 82866397
methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103108014
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone
CID 79107545
5-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpyridin-2-one
CID 79356074
5-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrimidine-2,4-dione
CID 64800150
methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate
CID 64800871
(1-butan-2-ylpyrazol-3-yl)methyl 3-aminobenzoate
CID 64777071
methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate
CID 61292758
[1-[(1-butan-2-ylpyrazol-3-yl)methyl]indol-3-yl]methanol
CID 66398439
methyl 4-amino-1-[(3-cyano-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 65340215
methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 106787924
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 102604433

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate (CID 64799579) is methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate is CCC(C)n1ccc(Cn2cc(N)cc2C(=O)OC)n1.
What is the InChIKey of methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate?
The InChIKey is BBHFDICKBBLSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-4-10(2)18-6-5-12(16-18)9-17-8-11(15)7-13(17)14(19)20-3/h5-8,10H,4,9,15H2,1-3H3.
What are the key properties of methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate?
methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 64799579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).