N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide

C21H21ClN6O — CID 42784611

IUPACN-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide
SMILESCc1cc(CN(Cc2nn(C)cc2Cl)C(=O)c2cccc3cccnc23)nn1C
InChIInChI=1S/C21H21ClN6O/c1-14-10-16(24-27(14)3)11-28(13-19-18(22)12-26(2)25-19)21(29)17-8-4-6-15-7-5-9-23-20(15)17/h4-10,12H,11,13H2,1-3H3
InChIKeyISIPJZDAOBPWFU-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.51
Rot. Bonds5

About N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide

N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide (PubChem CID 42784611) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide
PubChem CID42784611
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC NameN-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide
SMILESCc1cc(CN(Cc2nn(C)cc2Cl)C(=O)c2cccc3cccnc23)nn1C
InChIInChI=1S/C21H21ClN6O/c1-14-10-16(24-27(14)3)11-28(13-19-18(22)12-26(2)25-19)21(29)17-8-4-6-15-7-5-9-23-20(15)17/h4-10,12H,11,13H2,1-3H3
InChIKeyISIPJZDAOBPWFU-UHFFFAOYSA-N
XLogP3.51
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide?
The IUPAC name of N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide (CID 42784611) is N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide is Cc1cc(CN(Cc2nn(C)cc2Cl)C(=O)c2cccc3cccnc23)nn1C.
What is the InChIKey of N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide?
The InChIKey is ISIPJZDAOBPWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-14-10-16(24-27(14)3)11-28(13-19-18(22)12-26(2)25-19)21(29)17-8-4-6-15-7-5-9-23-20(15)17/h4-10,12H,11,13H2,1-3H3.
What are the key properties of N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide?
N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-8-carboxamide is sourced from PubChem (CID 42784611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).