(1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

C18H20N6OS — CID 91771415

IUPAC(1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESCn1nc(C(=O)N2CCCN(c3ncccn3)CC2)cc1-c1cccs1
InChIInChI=1S/C18H20N6OS/c1-22-15(16-5-2-12-26-16)13-14(21-22)17(25)23-8-4-9-24(11-10-23)18-19-6-3-7-20-18/h2-3,5-7,12-13H,4,8-11H2,1H3
InChIKeyNCMDMAPLMNXXSM-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.29
Rot. Bonds3

About (1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

(1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 91771415) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is (1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID91771415
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name(1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESCn1nc(C(=O)N2CCCN(c3ncccn3)CC2)cc1-c1cccs1
InChIInChI=1S/C18H20N6OS/c1-22-15(16-5-2-12-26-16)13-14(21-22)17(25)23-8-4-9-24(11-10-23)18-19-6-3-7-20-18/h2-3,5-7,12-13H,4,8-11H2,1H3
InChIKeyNCMDMAPLMNXXSM-UHFFFAOYSA-N
XLogP2.29
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

[5-(3,4-dimethylphenyl)-1-methylpyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110299488
[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110336780
[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
CID 133131679
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
2,3-dihydroindol-1-yl-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
CID 110336070
(2,3-dithiophen-2-ylquinoxalin-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 129254431
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
CID 56882248
N-cyclopropyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
CID 110335992
(1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4770499
(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methanone
CID 70741054
(4-pyridin-2-ylpiperazin-1-yl)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 18133672
(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (CID 91771415) is (1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is Cn1nc(C(=O)N2CCCN(c3ncccn3)CC2)cc1-c1cccs1.
What is the InChIKey of (1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is NCMDMAPLMNXXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-22-15(16-5-2-12-26-16)13-14(21-22)17(25)23-8-4-9-24(11-10-23)18-19-6-3-7-20-18/h2-3,5-7,12-13H,4,8-11H2,1H3.
What are the key properties of (1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
(1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 368.47 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-thiophen-2-ylpyrazol-3-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 91771415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).