(1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one

C18H24N6O2 — CID 171152311

IUPAC(1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESCCn1nccc1C(=O)N1[C@@H]2CC[C@H]1Cc1nn(CC3CC3)c(=O)n1C2
InChIInChI=1S/C18H24N6O2/c1-2-22-15(7-8-19-22)17(25)24-13-5-6-14(24)11-21-16(9-13)20-23(18(21)26)10-12-3-4-12/h7-8,12-14H,2-6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyMHQXXLYMDMOQSS-UONOGXRCSA-N
MW356.43 g/mol
LogP0.90
Rot. Bonds4

About (1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one

(1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (PubChem CID 171152311) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one.

Molecular Properties

Compound Name(1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
PubChem CID171152311
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESCCn1nccc1C(=O)N1[C@@H]2CC[C@H]1Cc1nn(CC3CC3)c(=O)n1C2
InChIInChI=1S/C18H24N6O2/c1-2-22-15(7-8-19-22)17(25)24-13-5-6-14(24)11-21-16(9-13)20-23(18(21)26)10-12-3-4-12/h7-8,12-14H,2-6,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyMHQXXLYMDMOQSS-UONOGXRCSA-N
XLogP0.90
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 163337401
(1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
CID 163337333
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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The IUPAC name of (1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (CID 171152311) is (1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one.
What is the SMILES notation for (1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The canonical SMILES for (1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is CCn1nccc1C(=O)N1[C@@H]2CC[C@H]1Cc1nn(CC3CC3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The InChIKey is MHQXXLYMDMOQSS-UONOGXRCSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-2-22-15(7-8-19-22)17(25)24-13-5-6-14(24)11-21-16(9-13)20-23(18(21)26)10-12-3-4-12/h7-8,12-14H,2-6,9-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
(1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one has a molecular weight of 356.43 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is sourced from PubChem (CID 171152311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).