N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide

C22H23ClN6O — CID 134178171

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)C1C=CN(Cc2ccc3ncc(Cl)cc3c2)N1
InChIInChI=1S/C22H23ClN6O/c1-13-7-21(24)27-14(2)18(13)11-26-22(30)20-5-6-29(28-20)12-15-3-4-19-16(8-15)9-17(23)10-25-19/h3-10,20,28H,11-12H2,1-2H3,(H2,24,27)(H,26,30)
InChIKeyXVQOCBOQMZHYBK-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.00
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide (PubChem CID 134178171) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide
PubChem CID134178171
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)C1C=CN(Cc2ccc3ncc(Cl)cc3c2)N1
InChIInChI=1S/C22H23ClN6O/c1-13-7-21(24)27-14(2)18(13)11-26-22(30)20-5-6-29(28-20)12-15-3-4-19-16(8-15)9-17(23)10-25-19/h3-10,20,28H,11-12H2,1-2H3,(H2,24,27)(H,26,30)
InChIKeyXVQOCBOQMZHYBK-UHFFFAOYSA-N
XLogP3.00
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide (CID 134178171) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)C1C=CN(Cc2ccc3ncc(Cl)cc3c2)N1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide?
The InChIKey is XVQOCBOQMZHYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-13-7-21(24)27-14(2)18(13)11-26-22(30)20-5-6-29(28-20)12-15-3-4-19-16(8-15)9-17(23)10-25-19/h3-10,20,28H,11-12H2,1-2H3,(H2,24,27)(H,26,30).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide has a molecular weight of 422.92 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,5-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 134178171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).