1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one

C18H25N5OS — CID 70761394

IUPAC1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
SMILESO=C(CCc1cc2n(n1)CCCN(Cc1nccs1)C2)N1CCCC1
InChIInChI=1S/C18H25N5OS/c24-18(22-8-1-2-9-22)5-4-15-12-16-13-21(7-3-10-23(16)20-15)14-17-19-6-11-25-17/h6,11-12H,1-5,7-10,13-14H2
InChIKeyGTJWQIYFAASYJC-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.30
Rot. Bonds5

About 1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one

1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one (PubChem CID 70761394) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
PubChem CID70761394
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
SMILESO=C(CCc1cc2n(n1)CCCN(Cc1nccs1)C2)N1CCCC1
InChIInChI=1S/C18H25N5OS/c24-18(22-8-1-2-9-22)5-4-15-12-16-13-21(7-3-10-23(16)20-15)14-17-19-6-11-25-17/h6,11-12H,1-5,7-10,13-14H2
InChIKeyGTJWQIYFAASYJC-UHFFFAOYSA-N
XLogP2.30
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 53620682
1-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 53623882
1-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 56779575
N-methyl-1-[5-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 56899842
3-(4-methyl-1,3-thiazol-5-yl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide
CID 70707572
5-[(4-Methyl-1,3-thiazol-5-yl)methyl]-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 70747805
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(1-methyl-1H-pyrazol-5-yl)propanamide
CID 132425997
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-(1-methylpyrazol-3-yl)acetamide
CID 128974265
1-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 53623629
2,5-dimethyl-N-(2-pyrrolidin-1-ylethyl)-N-(1,3-thiazol-2-ylmethyl)pyrazole-3-carboxamide
CID 8041181
2-cyclohexyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 8043892
N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cycloheptanecarboxamide
CID 8049508

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one?
The IUPAC name of 1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one (CID 70761394) is 1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one?
The canonical SMILES for 1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one is O=C(CCc1cc2n(n1)CCCN(Cc1nccs1)C2)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one?
The InChIKey is GTJWQIYFAASYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c24-18(22-8-1-2-9-22)5-4-15-12-16-13-21(7-3-10-23(16)20-15)14-17-19-6-11-25-17/h6,11-12H,1-5,7-10,13-14H2.
What are the key properties of 1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one?
1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one has a molecular weight of 359.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-3-[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one is sourced from PubChem (CID 70761394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).