(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

C16H19ClN2OS — CID 115805026

IUPAC(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H19ClN2OS/c1-10(2)19-15(12(17)9-18-19)16(20)14-8-11-6-4-3-5-7-13(11)21-14/h8-10H,3-7H2,1-2H3
InChIKeyBEPMIIXODPNZHP-UHFFFAOYSA-N
MW322.86 g/mol
LogP4.68
Rot. Bonds3

About (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (PubChem CID 115805026) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
PubChem CID115805026
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H19ClN2OS/c1-10(2)19-15(12(17)9-18-19)16(20)14-8-11-6-4-3-5-7-13(11)21-14/h8-10H,3-7H2,1-2H3
InChIKeyBEPMIIXODPNZHP-UHFFFAOYSA-N
XLogP4.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115804854
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115815107
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5-methylthiophen-2-yl)methanone
CID 115805047
(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463780
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone
CID 105130696
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
(3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114640059
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(1-hydroxycyclohexyl)methanone
CID 103449641
N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 78843956
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[4-(dimethylamino)phenyl]methanone
CID 105130624
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (CID 115805026) is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.
What is the SMILES notation for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The canonical SMILES for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is CC(C)n1ncc(Cl)c1C(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The InChIKey is BEPMIIXODPNZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c1-10(2)19-15(12(17)9-18-19)16(20)14-8-11-6-4-3-5-7-13(11)21-14/h8-10H,3-7H2,1-2H3.
What are the key properties of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone has a molecular weight of 322.86 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 115805026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).