(1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone

C19H20N6O — CID 163336171

IUPAC(1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
SMILESCn1cc(C(=O)N2[C@@H]3CC[C@H]2Cc2nnc(-c4ccccc4)n2C3)cn1
InChIInChI=1S/C19H20N6O/c1-23-11-14(10-20-23)19(26)25-15-7-8-16(25)12-24-17(9-15)21-22-18(24)13-5-3-2-4-6-13/h2-6,10-11,15-16H,7-9,12H2,1H3/t15-,16+/m0/s1
InChIKeyDHYIBBQSKGIFDM-JKSUJKDBSA-N
MW348.41 g/mol
LogP1.91
Rot. Bonds2

About (1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone

(1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone (PubChem CID 163336171) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
PubChem CID163336171
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name(1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
SMILESCn1cc(C(=O)N2[C@@H]3CC[C@H]2Cc2nnc(-c4ccccc4)n2C3)cn1
InChIInChI=1S/C19H20N6O/c1-23-11-14(10-20-23)19(26)25-15-7-8-16(25)12-24-17(9-15)21-22-18(24)13-5-3-2-4-6-13/h2-6,10-11,15-16H,7-9,12H2,1H3/t15-,16+/m0/s1
InChIKeyDHYIBBQSKGIFDM-JKSUJKDBSA-N
XLogP1.91
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone (CID 163336171) is (1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone is Cn1cc(C(=O)N2[C@@H]3CC[C@H]2Cc2nnc(-c4ccccc4)n2C3)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
The InChIKey is DHYIBBQSKGIFDM-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H20N6O/c1-23-11-14(10-20-23)19(26)25-15-7-8-16(25)12-24-17(9-15)21-22-18(24)13-5-3-2-4-6-13/h2-6,10-11,15-16H,7-9,12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
(1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone has a molecular weight of 348.41 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone is sourced from PubChem (CID 163336171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).