[(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone

C17H16N2O2 — CID 98108116

IUPAC[(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2CN=N[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N2O2/c1-21-14-9-7-12(8-10-14)15-11-18-19-16(15)17(20)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1
InChIKeyUMLPMFSGVFWLJO-HZPDHXFCSA-N
MW280.33 g/mol
LogP3.50
Rot. Bonds4

About [(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone

[(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone (PubChem CID 98108116) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is [(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone
PubChem CID98108116
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name[(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2CN=N[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N2O2/c1-21-14-9-7-12(8-10-14)15-11-18-19-16(15)17(20)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1
InChIKeyUMLPMFSGVFWLJO-HZPDHXFCSA-N
XLogP3.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-4-(2-hydroxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone
CID 98548593
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
(4-chlorophenyl)-[2-(4-methoxyphenyl)cyclopropyl]methanone
CID 14939961
(NE)-N-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-phenylmethylidene]hydroxylamine
CID 40542857
N-[[2-(4-methoxyphenyl)cyclopropyl]-phenylmethylidene]hydroxylamine
CID 3787911
[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]-pyridin-2-ylmethanone
CID 40542856
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone
CID 164685632
[2-(4-ethoxyphenyl)cyclopropyl]-phenylmethanone
CID 14939960
4-benzoyl-5-(4-methoxyphenyl)-1,3-dioxolan-2-one
CID 152983989
[(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
CID 7371850
[(4R,5R)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12504152

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone?
The IUPAC name of [(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone (CID 98108116) is [(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone is COc1ccc([C@H]2CN=N[C@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone?
The InChIKey is UMLPMFSGVFWLJO-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-21-14-9-7-12(8-10-14)15-11-18-19-16(15)17(20)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone?
[(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone has a molecular weight of 280.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(4-methoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-phenylmethanone is sourced from PubChem (CID 98108116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).