4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one

C23H29N7O2 — CID 135129984

IUPAC4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESCCN1CCN(C(=O)c2ccc(-n3[nH]cc(C4=C(C)NC(C)=C(N)C=C4)c3=O)nc2)CC1
InChIInChI=1S/C23H29N7O2/c1-4-28-9-11-29(12-10-28)22(31)17-5-8-21(25-13-17)30-23(32)19(14-26-30)18-6-7-20(24)16(3)27-15(18)2/h5-8,13-14,26-27H,4,9-12,24H2,1-3H3
InChIKeyJTRWXMHAECBVCN-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.42
Rot. Bonds4

About 4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one

4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one (PubChem CID 135129984) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one
PubChem CID135129984
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESCCN1CCN(C(=O)c2ccc(-n3[nH]cc(C4=C(C)NC(C)=C(N)C=C4)c3=O)nc2)CC1
InChIInChI=1S/C23H29N7O2/c1-4-28-9-11-29(12-10-28)22(31)17-5-8-21(25-13-17)30-23(32)19(14-26-30)18-6-7-20(24)16(3)27-15(18)2/h5-8,13-14,26-27H,4,9-12,24H2,1-3H3
InChIKeyJTRWXMHAECBVCN-UHFFFAOYSA-N
XLogP1.42
TPSA112.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one with MolForge

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Related Compounds

[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109154708
(4-ethylpiperazin-1-yl)-[6-(propylamino)-3-pyridinyl]methanone
CID 62172305
2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one
CID 135129955
[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 84570648
(4-aminophenyl)-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 119826621
6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid;hydrochloride
CID 154881659
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 47025638
3,4-dihydro-1H-isoquinolin-2-yl-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109154697
[6-(4-ethoxyanilino)-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 109154844
6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846315
1-[4-[2-(4-ethylpiperazin-1-yl)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254149

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one?
The IUPAC name of 4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one (CID 135129984) is 4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one is CCN1CCN(C(=O)c2ccc(-n3[nH]cc(C4=C(C)NC(C)=C(N)C=C4)c3=O)nc2)CC1.
What is the InChIKey of 4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one?
The InChIKey is JTRWXMHAECBVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-4-28-9-11-29(12-10-28)22(31)17-5-8-21(25-13-17)30-23(32)19(14-26-30)18-6-7-20(24)16(3)27-15(18)2/h5-8,13-14,26-27H,4,9-12,24H2,1-3H3.
What are the key properties of 4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one?
4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one has a molecular weight of 435.53 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135129984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).