(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone

C23H22N6O — CID 135916069

IUPAC(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1ccn(-c2ccc(C(=O)N3Cc4cnn(C)c4Nc4ccccc43)cc2C)n1
InChIInChI=1S/C23H22N6O/c1-15-12-17(8-9-20(15)29-11-10-16(2)26-29)23(30)28-14-18-13-24-27(3)22(18)25-19-6-4-5-7-21(19)28/h4-13,25H,14H2,1-3H3
InChIKeyHUJUWOZUJZKBDW-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.13
Rot. Bonds2

About (1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone

(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone (PubChem CID 135916069) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is (1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone
PubChem CID135916069
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1ccn(-c2ccc(C(=O)N3Cc4cnn(C)c4Nc4ccccc43)cc2C)n1
InChIInChI=1S/C23H22N6O/c1-15-12-17(8-9-20(15)29-11-10-16(2)26-29)23(30)28-14-18-13-24-27(3)22(18)25-19-6-4-5-7-21(19)28/h4-13,25H,14H2,1-3H3
InChIKeyHUJUWOZUJZKBDW-UHFFFAOYSA-N
XLogP4.13
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of (1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone (CID 135916069) is (1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for (1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for (1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone is Cc1ccn(-c2ccc(C(=O)N3Cc4cnn(C)c4Nc4ccccc43)cc2C)n1.
What is the InChIKey of (1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone?
The InChIKey is HUJUWOZUJZKBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-15-12-17(8-9-20(15)29-11-10-16(2)26-29)23(30)28-14-18-13-24-27(3)22(18)25-19-6-4-5-7-21(19)28/h4-13,25H,14H2,1-3H3.
What are the key properties of (1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone?
(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone has a molecular weight of 398.47 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 135916069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).