5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide

C18H25N5O2 — CID 110117749

IUPAC5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NCc2cnc(C3CCCCO3)nc2)n[nH]1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)15-8-13(22-23-15)17(24)21-11-12-9-19-16(20-10-12)14-6-4-5-7-25-14/h8-10,14H,4-7,11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyKVBGWIPSNCATPS-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.67
Rot. Bonds4

About 5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide (PubChem CID 110117749) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide
PubChem CID110117749
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NCc2cnc(C3CCCCO3)nc2)n[nH]1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)15-8-13(22-23-15)17(24)21-11-12-9-19-16(20-10-12)14-6-4-5-7-25-14/h8-10,14H,4-7,11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyKVBGWIPSNCATPS-UHFFFAOYSA-N
XLogP2.67
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide (CID 110117749) is 5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)NCc2cnc(C3CCCCO3)nc2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is KVBGWIPSNCATPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-18(2,3)15-8-13(22-23-15)17(24)21-11-12-9-19-16(20-10-12)14-6-4-5-7-25-14/h8-10,14H,4-7,11H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 110117749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).