N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide

C16H22N4OS — CID 118739051

IUPACN-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
SMILESCC(C)NC(=O)C1CN(Cc2cccs2)Cc2ccnn2C1
InChIInChI=1S/C16H22N4OS/c1-12(2)18-16(21)13-8-19(11-15-4-3-7-22-15)10-14-5-6-17-20(14)9-13/h3-7,12-13H,8-11H2,1-2H3,(H,18,21)
InChIKeyXVDFHUPJWALGHE-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.10
Rot. Bonds4

About N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide

N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide (PubChem CID 118739051) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
PubChem CID118739051
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC NameN-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
SMILESCC(C)NC(=O)C1CN(Cc2cccs2)Cc2ccnn2C1
InChIInChI=1S/C16H22N4OS/c1-12(2)18-16(21)13-8-19(11-15-4-3-7-22-15)10-14-5-6-17-20(14)9-13/h3-7,12-13H,8-11H2,1-2H3,(H,18,21)
InChIKeyXVDFHUPJWALGHE-UHFFFAOYSA-N
XLogP2.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 5307450
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CID 45802489
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-pyrazol-1-ylpropanamide
CID 45811751
3-pyrazol-1-yl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
CID 45815352
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-pyrazol-1-ylpropanamide
CID 45818631
N-(1-pyrazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 45831685
2-pyrazol-1-yl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 51075753
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-pyrazol-1-ylacetamide
CID 53499394
3-pyrazol-1-yl-N-(1-thiophen-2-ylpropan-2-yl)propanamide
CID 53526247
2-(1-pyrazol-1-ylpropan-2-ylamino)-N-(2-thiophen-2-ylethyl)acetamide
CID 53559384
N-({5-[(5-chloro-2-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
CID 70718113
N-((1-cyclopentyl-5-(thiophen-2-yl)-1H-pyrazol-3-yl)methyl)acetamide
CID 71797442

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
The IUPAC name of N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide (CID 118739051) is N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide.
What is the SMILES notation for N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
The canonical SMILES for N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide is CC(C)NC(=O)C1CN(Cc2cccs2)Cc2ccnn2C1.
What is the InChIKey of N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
The InChIKey is XVDFHUPJWALGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12(2)18-16(21)13-8-19(11-15-4-3-7-22-15)10-14-5-6-17-20(14)9-13/h3-7,12-13H,8-11H2,1-2H3,(H,18,21).
What are the key properties of N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide has a molecular weight of 318.45 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 118739051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).