1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide

C18H31N3O2 — CID 122135709

IUPAC1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide
SMILESCCC(C)n1nc(C(=O)NCC2CCCOC2C(C)C)cc1C
InChIInChI=1S/C18H31N3O2/c1-6-13(4)21-14(5)10-16(20-21)18(22)19-11-15-8-7-9-23-17(15)12(2)3/h10,12-13,15,17H,6-9,11H2,1-5H3,(H,19,22)
InChIKeyOPNVOYOCRHBCIW-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.34
Rot. Bonds6

About 1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide

1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide (PubChem CID 122135709) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide
PubChem CID122135709
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide
SMILESCCC(C)n1nc(C(=O)NCC2CCCOC2C(C)C)cc1C
InChIInChI=1S/C18H31N3O2/c1-6-13(4)21-14(5)10-16(20-21)18(22)19-11-15-8-7-9-23-17(15)12(2)3/h10,12-13,15,17H,6-9,11H2,1-5H3,(H,19,22)
InChIKeyOPNVOYOCRHBCIW-UHFFFAOYSA-N
XLogP3.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide (CID 122135709) is 1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide is CCC(C)n1nc(C(=O)NCC2CCCOC2C(C)C)cc1C.
What is the InChIKey of 1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is OPNVOYOCRHBCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-6-13(4)21-14(5)10-16(20-21)18(22)19-11-15-8-7-9-23-17(15)12(2)3/h10,12-13,15,17H,6-9,11H2,1-5H3,(H,19,22).
What are the key properties of 1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide?
1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 321.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-methyl-N-[(2-propan-2-yloxan-3-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 122135709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).