1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride

C32H31ClN14O2 — CID 159971825

IUPAC1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride
SMILESC[n+]1[nH]c(C(N)=O)c2c1-c1nc(Nc3ccccn3)ncc1CC2.Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccn3)ncc1CC2.[Cl-]
InChIInChI=1S/2C16H15N7O.ClH/c2*1-23-14-10(13(22-23)15(17)24)6-5-9-8-19-16(21-12(9)14)20-11-4-2-3-7-18-11;/h2-4,7-8H,5-6H2,1H3,(H2,17,24)(H,18,19,20,21);2-4,7-8H,5-6H2,1H3,(H3,17,18,19,20,21,24);1H
InChIKeyLAYOJBVTCDSYPG-UHFFFAOYSA-N
MW679.15 g/mol
LogP-1.15
Rot. Bonds6

About 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride

1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride (PubChem CID 159971825) has the molecular formula C32H31ClN14O2 and a molecular weight of 679.15 g/mol. Its IUPAC name is 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride.

Molecular Properties

Compound Name1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride
PubChem CID159971825
Molecular FormulaC32H31ClN14O2
Molecular Weight679.15 g/mol
Exact Mass678.24
IUPAC Name1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride
SMILESC[n+]1[nH]c(C(N)=O)c2c1-c1nc(Nc3ccccn3)ncc1CC2.Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccn3)ncc1CC2.[Cl-]
InChIInChI=1S/2C16H15N7O.ClH/c2*1-23-14-10(13(22-23)15(17)24)6-5-9-8-19-16(21-12(9)14)20-11-4-2-3-7-18-11;/h2-4,7-8H,5-6H2,1H3,(H2,17,24)(H,18,19,20,21);2-4,7-8H,5-6H2,1H3,(H3,17,18,19,20,21,24);1H
InChIKeyLAYOJBVTCDSYPG-UHFFFAOYSA-N
XLogP-1.15
TPSA225.07 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.15
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride?
The IUPAC name of 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride (CID 159971825) is 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride.
What is the SMILES notation for 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride?
The canonical SMILES for 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride is C[n+]1[nH]c(C(N)=O)c2c1-c1nc(Nc3ccccn3)ncc1CC2.Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccn3)ncc1CC2.[Cl-].
What is the InChIKey of 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride?
The InChIKey is LAYOJBVTCDSYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H15N7O.ClH/c2*1-23-14-10(13(22-23)15(17)24)6-5-9-8-19-16(21-12(9)14)20-11-4-2-3-7-18-11;/h2-4,7-8H,5-6H2,1H3,(H2,17,24)(H,18,19,20,21);2-4,7-8H,5-6H2,1H3,(H3,17,18,19,20,21,24);1H.
What are the key properties of 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride?
1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride has a molecular weight of 679.15 g/mol, XLogP of -1.15, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(pyridin-2-ylamino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;1-methyl-8-(pyridin-2-ylamino)-4,5-dihydro-2H-pyrazolo[4,3-h]quinazolin-1-ium-3-carboxamide;chloride is sourced from PubChem (CID 159971825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).