[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone

C16H26N4O — CID 72838837

IUPAC[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2C[C@H](C3CC3)[C@@H](N)C2)n(C)n1
InChIInChI=1S/C16H26N4O/c1-10(2)6-12-7-15(19(3)18-12)16(21)20-8-13(11-4-5-11)14(17)9-20/h7,10-11,13-14H,4-6,8-9,17H2,1-3H3/t13-,14+/m1/s1
InChIKeyBTJHSUNLSMHNLF-KGLIPLIRSA-N
MW290.41 g/mol
LogP1.43
Rot. Bonds4

About [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone

[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone (PubChem CID 72838837) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
PubChem CID72838837
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2C[C@H](C3CC3)[C@@H](N)C2)n(C)n1
InChIInChI=1S/C16H26N4O/c1-10(2)6-12-7-15(19(3)18-12)16(21)20-8-13(11-4-5-11)14(17)9-20/h7,10-11,13-14H,4-6,8-9,17H2,1-3H3/t13-,14+/m1/s1
InChIKeyBTJHSUNLSMHNLF-KGLIPLIRSA-N
XLogP1.43
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The IUPAC name of [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone (CID 72838837) is [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is CC(C)Cc1cc(C(=O)N2C[C@H](C3CC3)[C@@H](N)C2)n(C)n1.
What is the InChIKey of [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The InChIKey is BTJHSUNLSMHNLF-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26N4O/c1-10(2)6-12-7-15(19(3)18-12)16(21)20-8-13(11-4-5-11)14(17)9-20/h7,10-11,13-14H,4-6,8-9,17H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone has a molecular weight of 290.41 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 72838837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).