1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide

C23H21N5O — CID 118660651

IUPAC1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide
SMILESCn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)NC5CC5)cc34)cc2)cn1
InChIInChI=1S/C23H21N5O/c1-28-13-17(11-26-28)14-2-4-15(5-3-14)21-12-25-22(24)19-9-6-16(10-20(19)21)23(29)27-18-7-8-18/h2-6,9-13,18H,7-8H2,1H3,(H2,24,25)(H,27,29)
InChIKeyHAEDHIQEQOEOHP-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.78
Rot. Bonds4

About 1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide

1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide (PubChem CID 118660651) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide
PubChem CID118660651
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide
SMILESCn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)NC5CC5)cc34)cc2)cn1
InChIInChI=1S/C23H21N5O/c1-28-13-17(11-26-28)14-2-4-15(5-3-14)21-12-25-22(24)19-9-6-16(10-20(19)21)23(29)27-18-7-8-18/h2-6,9-13,18H,7-8H2,1H3,(H2,24,25)(H,27,29)
InChIKeyHAEDHIQEQOEOHP-UHFFFAOYSA-N
XLogP3.78
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide?
The IUPAC name of 1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide (CID 118660651) is 1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide.
What is the SMILES notation for 1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide?
The canonical SMILES for 1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide is Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)NC5CC5)cc34)cc2)cn1.
What is the InChIKey of 1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide?
The InChIKey is HAEDHIQEQOEOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-28-13-17(11-26-28)14-2-4-15(5-3-14)21-12-25-22(24)19-9-6-16(10-20(19)21)23(29)27-18-7-8-18/h2-6,9-13,18H,7-8H2,1H3,(H2,24,25)(H,27,29).
What are the key properties of 1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide?
1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide has a molecular weight of 383.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-cyclopropyl-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 118660651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).