N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide

C22H23ClN6O — CID 19583231

IUPACN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)N(C)Cc3c(Cl)cnn3C)c3ccccc3n2)c(C)n1
InChIInChI=1S/C22H23ClN6O/c1-5-29-12-17(14(2)26-29)20-10-16(15-8-6-7-9-19(15)25-20)22(30)27(3)13-21-18(23)11-24-28(21)4/h6-12H,5,13H2,1-4H3
InChIKeyXVONDHSIEKYQDV-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.09
Rot. Bonds5

About N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide

N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide (PubChem CID 19583231) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
PubChem CID19583231
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)N(C)Cc3c(Cl)cnn3C)c3ccccc3n2)c(C)n1
InChIInChI=1S/C22H23ClN6O/c1-5-29-12-17(14(2)26-29)20-10-16(15-8-6-7-9-19(15)25-20)22(30)27(3)13-21-18(23)11-24-28(21)4/h6-12H,5,13H2,1-4H3
InChIKeyXVONDHSIEKYQDV-UHFFFAOYSA-N
XLogP4.09
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.09
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-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide?
The IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide (CID 19583231) is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide?
The canonical SMILES for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)N(C)Cc3c(Cl)cnn3C)c3ccccc3n2)c(C)n1.
What is the InChIKey of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide?
The InChIKey is XVONDHSIEKYQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-5-29-12-17(14(2)26-29)20-10-16(15-8-6-7-9-19(15)25-20)22(30)27(3)13-21-18(23)11-24-28(21)4/h6-12H,5,13H2,1-4H3.
What are the key properties of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide?
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide has a molecular weight of 422.92 g/mol, XLogP of 4.09, 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-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 19583231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).