N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide

C14H20N4O3 — CID 119074079

IUPACN-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide
SMILESC#CCNC(=O)[C@@H](NC(=O)c1ccn(C(C)C)n1)[C@@H](C)O
InChIInChI=1S/C14H20N4O3/c1-5-7-15-14(21)12(10(4)19)16-13(20)11-6-8-18(17-11)9(2)3/h1,6,8-10,12,19H,7H2,2-4H3,(H,15,21)(H,16,20)/t10-,12+/m1/s1
InChIKeyHGKVSMCNUAUEEK-PWSUYJOCSA-N
MW292.34 g/mol
LogP-0.31
Rot. Bonds6

About N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide

N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide (PubChem CID 119074079) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide
PubChem CID119074079
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC NameN-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide
SMILESC#CCNC(=O)[C@@H](NC(=O)c1ccn(C(C)C)n1)[C@@H](C)O
InChIInChI=1S/C14H20N4O3/c1-5-7-15-14(21)12(10(4)19)16-13(20)11-6-8-18(17-11)9(2)3/h1,6,8-10,12,19H,7H2,2-4H3,(H,15,21)(H,16,20)/t10-,12+/m1/s1
InChIKeyHGKVSMCNUAUEEK-PWSUYJOCSA-N
XLogP-0.31
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide (CID 119074079) is N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide is C#CCNC(=O)[C@@H](NC(=O)c1ccn(C(C)C)n1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is HGKVSMCNUAUEEK-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-5-7-15-14(21)12(10(4)19)16-13(20)11-6-8-18(17-11)9(2)3/h1,6,8-10,12,19H,7H2,2-4H3,(H,15,21)(H,16,20)/t10-,12+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide?
N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 292.34 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 119074079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).