N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide

C20H20N6O2 — CID 66723614

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2noc3ccccc23)c1
InChIInChI=1S/C20H20N6O2/c1-12-7-19(21)24-13(2)16(12)9-22-20(27)14-8-23-26(10-14)11-17-15-5-3-4-6-18(15)28-25-17/h3-8,10H,9,11H2,1-2H3,(H2,21,24)(H,22,27)
InChIKeyJYXGVWDNVCBLEQ-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.60
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide (PubChem CID 66723614) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide
PubChem CID66723614
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2noc3ccccc23)c1
InChIInChI=1S/C20H20N6O2/c1-12-7-19(21)24-13(2)16(12)9-22-20(27)14-8-23-26(10-14)11-17-15-5-3-4-6-18(15)28-25-17/h3-8,10H,9,11H2,1-2H3,(H2,21,24)(H,22,27)
InChIKeyJYXGVWDNVCBLEQ-UHFFFAOYSA-N
XLogP2.60
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide (CID 66723614) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2noc3ccccc23)c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is JYXGVWDNVCBLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-12-7-19(21)24-13(2)16(12)9-22-20(27)14-8-23-26(10-14)11-17-15-5-3-4-6-18(15)28-25-17/h3-8,10H,9,11H2,1-2H3,(H2,21,24)(H,22,27).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 66723614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).