(1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone

C19H21N5O — CID 172903448

IUPAC(1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone
SMILESCn1ccc(C(=O)N2CCCN(c3ccnc4ccccc34)CC2)n1
InChIInChI=1S/C19H21N5O/c1-22-12-8-17(21-22)19(25)24-11-4-10-23(13-14-24)18-7-9-20-16-6-3-2-5-15(16)18/h2-3,5-9,12H,4,10-11,13-14H2,1H3
InChIKeyNXGCHAOHGCXOFF-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.32
Rot. Bonds2

About (1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone

(1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone (PubChem CID 172903448) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone
PubChem CID172903448
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name(1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone
SMILESCn1ccc(C(=O)N2CCCN(c3ccnc4ccccc34)CC2)n1
InChIInChI=1S/C19H21N5O/c1-22-12-8-17(21-22)19(25)24-11-4-10-23(13-14-24)18-7-9-20-16-6-3-2-5-15(16)18/h2-3,5-9,12H,4,10-11,13-14H2,1H3
InChIKeyNXGCHAOHGCXOFF-UHFFFAOYSA-N
XLogP2.32
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4770499
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
[4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 172900503
(4-methylpiperazin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 2172453
(E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one
CID 19565455
1-(1-quinolin-4-ylpiperidin-4-yl)ethanone
CID 63845490
N-propan-2-yl-2-(4-quinolin-4-ylpiperazin-1-yl)propanamide
CID 155975244
pyrrolidin-1-yl-[1-(1-quinolin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone
CID 56868753
[4-(2-fluorophenyl)piperazin-1-yl]-quinolin-4-ylmethanone
CID 110694885
(1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749808
4-chloro-4,4-difluoro-1-(4-quinolin-4-ylpiperazin-1-yl)but-2-en-1-one
CID 66835574
1-[2-(dimethylamino)ethyl]-4-(4-quinolin-4-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 136542936

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone (CID 172903448) is (1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone is Cn1ccc(C(=O)N2CCCN(c3ccnc4ccccc34)CC2)n1.
What is the InChIKey of (1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is NXGCHAOHGCXOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-22-12-8-17(21-22)19(25)24-11-4-10-23(13-14-24)18-7-9-20-16-6-3-2-5-15(16)18/h2-3,5-9,12H,4,10-11,13-14H2,1H3.
What are the key properties of (1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone?
(1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 335.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 172903448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).