1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide

C16H26N4O3 — CID 56797009

IUPAC1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2(C(N)=O)CCOCC2)nn1C(C)(C)C
InChIInChI=1S/C16H26N4O3/c1-11-9-12(19-20(11)15(2,3)4)13(21)18-10-16(14(17)22)5-7-23-8-6-16/h9H,5-8,10H2,1-4H3,(H2,17,22)(H,18,21)
InChIKeyOFXPGNZGHIDZLR-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.96
Rot. Bonds4

About 1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide

1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide (PubChem CID 56797009) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide
PubChem CID56797009
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2(C(N)=O)CCOCC2)nn1C(C)(C)C
InChIInChI=1S/C16H26N4O3/c1-11-9-12(19-20(11)15(2,3)4)13(21)18-10-16(14(17)22)5-7-23-8-6-16/h9H,5-8,10H2,1-4H3,(H2,17,22)(H,18,21)
InChIKeyOFXPGNZGHIDZLR-UHFFFAOYSA-N
XLogP0.96
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide (CID 56797009) is 1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NCC2(C(N)=O)CCOCC2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is OFXPGNZGHIDZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-11-9-12(19-20(11)15(2,3)4)13(21)18-10-16(14(17)22)5-7-23-8-6-16/h9H,5-8,10H2,1-4H3,(H2,17,22)(H,18,21).
What are the key properties of 1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide?
1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 56797009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).