[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone

C23H26N4O2 — CID 164638852

IUPAC[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone
SMILESCOCc1c(C(=O)N2C[C@@H](C)CN(C)c3ccccc32)cnn1-c1ccccc1
InChIInChI=1S/C23H26N4O2/c1-17-14-25(2)20-11-7-8-12-21(20)26(15-17)23(28)19-13-24-27(22(19)16-29-3)18-9-5-4-6-10-18/h4-13,17H,14-16H2,1-3H3/t17-/m0/s1
InChIKeyBUZWWOGWUOIXMH-KRWDZBQOSA-N
MW390.49 g/mol
LogP3.75
Rot. Bonds4

About [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone

[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 164638852) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone
PubChem CID164638852
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone
SMILESCOCc1c(C(=O)N2C[C@@H](C)CN(C)c3ccccc32)cnn1-c1ccccc1
InChIInChI=1S/C23H26N4O2/c1-17-14-25(2)20-11-7-8-12-21(20)26(15-17)23(28)19-13-24-27(22(19)16-29-3)18-9-5-4-6-10-18/h4-13,17H,14-16H2,1-3H3/t17-/m0/s1
InChIKeyBUZWWOGWUOIXMH-KRWDZBQOSA-N
XLogP3.75
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 119042010
2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 167949331
3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)-6-methyl-1H-pyridin-2-one
CID 102554721
[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 164625662
(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
CID 136538093
(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 71873432
(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(2-propan-2-yl-1H-imidazol-5-yl)methanone
CID 75375728
1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one
CID 96509929
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one
CID 71873436
5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82361584
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
CID 2811414
methyl 5-butyl-1-phenylpyrazole-4-carboxylate
CID 129024487

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone (CID 164638852) is [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone is COCc1c(C(=O)N2C[C@@H](C)CN(C)c3ccccc32)cnn1-c1ccccc1.
What is the InChIKey of [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is BUZWWOGWUOIXMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-17-14-25(2)20-11-7-8-12-21(20)26(15-17)23(28)19-13-24-27(22(19)16-29-3)18-9-5-4-6-10-18/h4-13,17H,14-16H2,1-3H3/t17-/m0/s1.
What are the key properties of [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone?
[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone has a molecular weight of 390.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 164638852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).