1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one

C17H21N5O3 — CID 71975456

IUPAC1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC1CN(C)c2ccccc2CN1C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H21N5O3/c1-13-10-19(2)16-6-4-3-5-14(16)11-21(13)17(23)7-8-20-12-15(9-18-20)22(24)25/h3-6,9,12-13H,7-8,10-11H2,1-2H3
InChIKeyNGZOMJPLAGQANE-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.05
Rot. Bonds4

About 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one

1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 71975456) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID71975456
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC1CN(C)c2ccccc2CN1C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H21N5O3/c1-13-10-19(2)16-6-4-3-5-14(16)11-21(13)17(23)7-8-20-12-15(9-18-20)22(24)25/h3-6,9,12-13H,7-8,10-11H2,1-2H3
InChIKeyNGZOMJPLAGQANE-UHFFFAOYSA-N
XLogP2.05
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one
CID 124695776
1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 97053553
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one
CID 119893341
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 124614824
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one
CID 120565781
1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
CID 4769356
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 96569665
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
CID 96569671
(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 71860195
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride
CID 120597206

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one (CID 71975456) is 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one is CC1CN(C)c2ccccc2CN1C(=O)CCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is NGZOMJPLAGQANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-13-10-19(2)16-6-4-3-5-14(16)11-21(13)17(23)7-8-20-12-15(9-18-20)22(24)25/h3-6,9,12-13H,7-8,10-11H2,1-2H3.
What are the key properties of 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one?
1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 343.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 71975456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).