N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide

C25H29N7O — CID 138585697

IUPACN-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide
SMILESCC(C)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1
InChIInChI=1S/C25H29N7O/c1-17(2)31-8-6-23(7-9-31)32-16-22(14-28-32)25(33)29-24-11-20-10-18(4-5-19(20)12-26-24)21-13-27-30(3)15-21/h4-5,10-17,23H,6-9H2,1-3H3,(H,26,29,33)
InChIKeyPJKHFJXEGTYIGM-UHFFFAOYSA-N
MW443.56 g/mol
LogP4.13
Rot. Bonds5

About N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide

N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide (PubChem CID 138585697) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide
PubChem CID138585697
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC NameN-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide
SMILESCC(C)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1
InChIInChI=1S/C25H29N7O/c1-17(2)31-8-6-23(7-9-31)32-16-22(14-28-32)25(33)29-24-11-20-10-18(4-5-19(20)12-26-24)21-13-27-30(3)15-21/h4-5,10-17,23H,6-9H2,1-3H3,(H,26,29,33)
InChIKeyPJKHFJXEGTYIGM-UHFFFAOYSA-N
XLogP4.13
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide?
The IUPAC name of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide (CID 138585697) is N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide is CC(C)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1.
What is the InChIKey of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide?
The InChIKey is PJKHFJXEGTYIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-17(2)31-8-6-23(7-9-31)32-16-22(14-28-32)25(33)29-24-11-20-10-18(4-5-19(20)12-26-24)21-13-27-30(3)15-21/h4-5,10-17,23H,6-9H2,1-3H3,(H,26,29,33).
What are the key properties of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide?
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide has a molecular weight of 443.56 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 138585697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).