(3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C16H16F2N4O2 — CID 126810846

IUPAC(3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccn(CC(F)F)n1
InChIInChI=1S/C16H16F2N4O2/c17-14(18)9-21-6-5-12(20-21)16(24)22-8-11-4-2-1-3-10(11)7-13(22)15(19)23/h1-6,13-14H,7-9H2,(H2,19,23)/t13-/m0/s1
InChIKeyOZRAILBOVHQDGE-ZDUSSCGKSA-N
MW334.33 g/mol
LogP1.20
Rot. Bonds4

About (3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 126810846) has the molecular formula C16H16F2N4O2 and a molecular weight of 334.33 g/mol. Its IUPAC name is (3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID126810846
Molecular FormulaC16H16F2N4O2
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name(3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccn(CC(F)F)n1
InChIInChI=1S/C16H16F2N4O2/c17-14(18)9-21-6-5-12(20-21)16(24)22-8-11-4-2-1-3-10(11)7-13(22)15(19)23/h1-6,13-14H,7-9H2,(H2,19,23)/t13-/m0/s1
InChIKeyOZRAILBOVHQDGE-ZDUSSCGKSA-N
XLogP1.20
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid
CID 19470511
(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103116430
(3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 63104138
(3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136580741
2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438722
(3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41193374
(3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 61150165
2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50981337
(3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95144384
(3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97137105
(3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95044684
2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 126810846) is (3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccn(CC(F)F)n1.
What is the InChIKey of (3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OZRAILBOVHQDGE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16F2N4O2/c17-14(18)9-21-6-5-12(20-21)16(24)22-8-11-4-2-1-3-10(11)7-13(22)15(19)23/h1-6,13-14H,7-9H2,(H2,19,23)/t13-/m0/s1.
What are the key properties of (3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 334.33 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 126810846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).