N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C16H21N3OS — CID 115593028

IUPACN-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(C)c1cc(NC(=O)c2cc3c(s2)CCCCC3)n[nH]1
InChIInChI=1S/C16H21N3OS/c1-10(2)12-9-15(19-18-12)17-16(20)14-8-11-6-4-3-5-7-13(11)21-14/h8-10H,3-7H2,1-2H3,(H2,17,18,19,20)
InChIKeyNKFYIKXMSFOSNJ-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.12
Rot. Bonds3

About N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 115593028) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID115593028
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(C)c1cc(NC(=O)c2cc3c(s2)CCCCC3)n[nH]1
InChIInChI=1S/C16H21N3OS/c1-10(2)12-9-15(19-18-12)17-16(20)14-8-11-6-4-3-5-7-13(11)21-14/h8-10H,3-7H2,1-2H3,(H2,17,18,19,20)
InChIKeyNKFYIKXMSFOSNJ-UHFFFAOYSA-N
XLogP4.12
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 115629881
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741
N-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7958260
N-(6-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 104820566
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
N-(1H-1,2,4-triazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 60659864
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
N-(4-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 81047317
N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64794010

Frequently Asked Questions

What is the IUPAC name of N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 115593028) is N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CC(C)c1cc(NC(=O)c2cc3c(s2)CCCCC3)n[nH]1.
What is the InChIKey of N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is NKFYIKXMSFOSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-10(2)12-9-15(19-18-12)17-16(20)14-8-11-6-4-3-5-7-13(11)21-14/h8-10H,3-7H2,1-2H3,(H2,17,18,19,20).
What are the key properties of N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-propan-2-yl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 115593028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).