3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide

C17H27N5O2 — CID 162665461

IUPAC3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)NCC#N
InChIInChI=1S/C17H27N5O2/c1-11(2)9-12(15(23)19-8-7-18)20-16(24)13-10-14(17(3,4)5)21-22(13)6/h10-12H,8-9H2,1-6H3,(H,19,23)(H,20,24)/t12-/m0/s1
InChIKeyJQWZVHIYHXTNRV-LBPRGKRZSA-N
MW333.44 g/mol
LogP1.50
Rot. Bonds6

About 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 162665461) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
PubChem CID162665461
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)NCC#N
InChIInChI=1S/C17H27N5O2/c1-11(2)9-12(15(23)19-8-7-18)20-16(24)13-10-14(17(3,4)5)21-22(13)6/h10-12H,8-9H2,1-6H3,(H,19,23)(H,20,24)/t12-/m0/s1
InChIKeyJQWZVHIYHXTNRV-LBPRGKRZSA-N
XLogP1.50
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide (CID 162665461) is 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide is CC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)NCC#N.
What is the InChIKey of 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is JQWZVHIYHXTNRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-11(2)9-12(15(23)19-8-7-18)20-16(24)13-10-14(17(3,4)5)21-22(13)6/h10-12H,8-9H2,1-6H3,(H,19,23)(H,20,24)/t12-/m0/s1.
What are the key properties of 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 162665461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).