4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide

C14H16N4O3 — CID 62080864

IUPAC4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2ccc3c(c2)OCCCO3)c1N
InChIInChI=1S/C14H16N4O3/c1-8-12(15)13(18-17-8)14(19)16-9-3-4-10-11(7-9)21-6-2-5-20-10/h3-4,7H,2,5-6,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyOGZDDGOXNRMSQE-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.71
Rot. Bonds2

About 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide

4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 62080864) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID62080864
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2ccc3c(c2)OCCCO3)c1N
InChIInChI=1S/C14H16N4O3/c1-8-12(15)13(18-17-8)14(19)16-9-3-4-10-11(7-9)21-6-2-5-20-10/h3-4,7H,2,5-6,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyOGZDDGOXNRMSQE-UHFFFAOYSA-N
XLogP1.71
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 110484924
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-2-carboxamide
CID 104740829
4-amino-5-methyl-N-(3-methylphenyl)-1H-pyrazole-3-carboxamide
CID 62083149
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 7556408
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807876
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 8900193
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
CID 30136975
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methylpyridine-3-carboxamide
CID 18154829
6-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carboxamide
CID 62151460
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxamide
CID 61092118
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carboxamide
CID 62151458
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 82585407

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide (CID 62080864) is 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)Nc2ccc3c(c2)OCCCO3)c1N.
What is the InChIKey of 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is OGZDDGOXNRMSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8-12(15)13(18-17-8)14(19)16-9-3-4-10-11(7-9)21-6-2-5-20-10/h3-4,7H,2,5-6,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide?
4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 62080864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).