[(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone

C28H29ClN4O3 — CID 5455925

IUPAC[(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone
SMILESCCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccccc4OC)CCC[C@H]3[C@@H]2c2ccccc2OC)n1
InChIInChI=1S/C28H29ClN4O3/c1-4-32-17-22(29)26(30-32)28(34)33-27(20-12-6-8-15-24(20)36-3)21-13-9-11-19(25(21)31-33)16-18-10-5-7-14-23(18)35-2/h5-8,10,12,14-17,21,27H,4,9,11,13H2,1-3H3/b19-16+/t21-,27+/m1/s1
InChIKeyZNPXLIIHUNOPGN-JUKMZFTMSA-N
MW505.02 g/mol
LogP6.01
Rot. Bonds6

About [(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone

[(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone (PubChem CID 5455925) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is [(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone
PubChem CID5455925
Molecular FormulaC28H29ClN4O3
Molecular Weight505.02 g/mol
Exact Mass504.19
IUPAC Name[(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone
SMILESCCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccccc4OC)CCC[C@H]3[C@@H]2c2ccccc2OC)n1
InChIInChI=1S/C28H29ClN4O3/c1-4-32-17-22(29)26(30-32)28(34)33-27(20-12-6-8-15-24(20)36-3)21-13-9-11-19(25(21)31-33)16-18-10-5-7-14-23(18)35-2/h5-8,10,12,14-17,21,27H,4,9,11,13H2,1-3H3/b19-16+/t21-,27+/m1/s1
InChIKeyZNPXLIIHUNOPGN-JUKMZFTMSA-N
XLogP6.01
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone?
The IUPAC name of [(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone (CID 5455925) is [(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone is CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccccc4OC)CCC[C@H]3[C@@H]2c2ccccc2OC)n1.
What is the InChIKey of [(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone?
The InChIKey is ZNPXLIIHUNOPGN-JUKMZFTMSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-4-32-17-22(29)26(30-32)28(34)33-27(20-12-6-8-15-24(20)36-3)21-13-9-11-19(25(21)31-33)16-18-10-5-7-14-23(18)35-2/h5-8,10,12,14-17,21,27H,4,9,11,13H2,1-3H3/b19-16+/t21-,27+/m1/s1.
What are the key properties of [(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone?
[(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone has a molecular weight of 505.02 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7E)-3-(2-methoxyphenyl)-7-[(2-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 5455925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).