N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide

C22H25N5O3 — CID 56835863

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cccc3c2OCCCO3)c1
InChIInChI=1S/C22H25N5O3/c1-14-9-20(23)26-15(2)18(14)11-24-22(28)17-10-25-27(13-17)12-16-5-3-6-19-21(16)30-8-4-7-29-19/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H2,23,26)(H,24,28)
InChIKeyUQNKWXZAHWAEIU-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.62
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide (PubChem CID 56835863) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide
PubChem CID56835863
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cccc3c2OCCCO3)c1
InChIInChI=1S/C22H25N5O3/c1-14-9-20(23)26-15(2)18(14)11-24-22(28)17-10-25-27(13-17)12-16-5-3-6-19-21(16)30-8-4-7-29-19/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H2,23,26)(H,24,28)
InChIKeyUQNKWXZAHWAEIU-UHFFFAOYSA-N
XLogP2.62
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.62
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-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide (CID 56835863) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cccc3c2OCCCO3)c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is UQNKWXZAHWAEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-14-9-20(23)26-15(2)18(14)11-24-22(28)17-10-25-27(13-17)12-16-5-3-6-19-21(16)30-8-4-7-29-19/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H2,23,26)(H,24,28).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.62, 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-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 56835863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).