(4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone

C14H17ClN6O2 — CID 118773391

IUPAC(4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
SMILESCCn1ncc(Cl)c1C(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C14H17ClN6O2/c1-2-20-13(10(15)6-17-20)14(22)19-4-3-12-11(7-19)21-9(8-23-12)5-16-18-21/h5-6,11-12H,2-4,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyKHUFNFYIECOQOY-NWDGAFQWSA-N
MW336.78 g/mol
LogP1.13
Rot. Bonds2

About (4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone

(4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone (PubChem CID 118773391) has the molecular formula C14H17ClN6O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
PubChem CID118773391
Molecular FormulaC14H17ClN6O2
Molecular Weight336.78 g/mol
Exact Mass336.11
IUPAC Name(4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
SMILESCCn1ncc(Cl)c1C(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C14H17ClN6O2/c1-2-20-13(10(15)6-17-20)14(22)19-4-3-12-11(7-19)21-9(8-23-12)5-16-18-21/h5-6,11-12H,2-4,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyKHUFNFYIECOQOY-NWDGAFQWSA-N
XLogP1.13
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone with MolForge

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Related Compounds

(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118762351
(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118762515
4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile
CID 118771118
1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea
CID 118766130
(2-methylsulfanylphenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118776033
1-[(2R,6R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one
CID 67404033
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one
CID 118783903
(5-chloro-2-methylphenyl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118795051
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 118765407
N,N-dimethyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]piperidine-1-carboxamide
CID 118784549
[3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118776737
(4-chloro-1-ethylpyrazol-5-yl)-[(2R)-2-(4-chlorophenyl)morpholin-4-yl]methanone
CID 95196647

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone?
The IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone (CID 118773391) is (4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone.
What is the SMILES notation for (4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone?
The canonical SMILES for (4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone is CCn1ncc(Cl)c1C(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1.
What is the InChIKey of (4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone?
The InChIKey is KHUFNFYIECOQOY-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17ClN6O2/c1-2-20-13(10(15)6-17-20)14(22)19-4-3-12-11(7-19)21-9(8-23-12)5-16-18-21/h5-6,11-12H,2-4,7-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of (4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone?
(4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone has a molecular weight of 336.78 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone is sourced from PubChem (CID 118773391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).