N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C19H18N4O — CID 71654826

IUPACN-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H18N4O/c24-19(23-10-9-14-3-1-2-4-16(14)13-23)22-18-7-5-15(6-8-18)17-11-20-21-12-17/h1-8,11-12H,9-10,13H2,(H,20,21)(H,22,24)
InChIKeyKITGKRAVFNXHDT-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.67
Rot. Bonds2

About N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71654826) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71654826
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC NameN-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H18N4O/c24-19(23-10-9-14-3-1-2-4-16(14)13-23)22-18-7-5-15(6-8-18)17-11-20-21-12-17/h1-8,11-12H,9-10,13H2,(H,20,21)(H,22,24)
InChIKeyKITGKRAVFNXHDT-UHFFFAOYSA-N
XLogP3.67
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71654826) is N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc(-c2cn[nH]c2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KITGKRAVFNXHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c24-19(23-10-9-14-3-1-2-4-16(14)13-23)22-18-7-5-15(6-8-18)17-11-20-21-12-17/h1-8,11-12H,9-10,13H2,(H,20,21)(H,22,24).
What are the key properties of N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71654826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).