1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide

C14H19N5O2S — CID 99791217

IUPAC1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide
SMILESCC[C@@H](C)n1ncc(C(=O)NCc2n[nH]c(=S)o2)c1C1CC1
InChIInChI=1S/C14H19N5O2S/c1-3-8(2)19-12(9-4-5-9)10(6-16-19)13(20)15-7-11-17-18-14(22)21-11/h6,8-9H,3-5,7H2,1-2H3,(H,15,20)(H,18,22)/t8-/m1/s1
InChIKeyKRRTYZNCPFCAHK-MRVPVSSYSA-N
MW321.41 g/mol
LogP2.71
Rot. Bonds6

About 1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide

1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide (PubChem CID 99791217) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide
PubChem CID99791217
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide
SMILESCC[C@@H](C)n1ncc(C(=O)NCc2n[nH]c(=S)o2)c1C1CC1
InChIInChI=1S/C14H19N5O2S/c1-3-8(2)19-12(9-4-5-9)10(6-16-19)13(20)15-7-11-17-18-14(22)21-11/h6,8-9H,3-5,7H2,1-2H3,(H,15,20)(H,18,22)/t8-/m1/s1
InChIKeyKRRTYZNCPFCAHK-MRVPVSSYSA-N
XLogP2.71
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide (CID 99791217) is 1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide is CC[C@@H](C)n1ncc(C(=O)NCc2n[nH]c(=S)o2)c1C1CC1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is KRRTYZNCPFCAHK-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-3-8(2)19-12(9-4-5-9)10(6-16-19)13(20)15-7-11-17-18-14(22)21-11/h6,8-9H,3-5,7H2,1-2H3,(H,15,20)(H,18,22)/t8-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide?
1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 321.41 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-5-cyclopropyl-N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 99791217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).