N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

C16H15ClN4OS — CID 50962270

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESO=C(NCc1sc2ccccc2c1Cl)c1cc2n(n1)CCNC2
InChIInChI=1S/C16H15ClN4OS/c17-15-11-3-1-2-4-13(11)23-14(15)9-19-16(22)12-7-10-8-18-5-6-21(10)20-12/h1-4,7,18H,5-6,8-9H2,(H,19,22)
InChIKeyPATUERJANDWJJB-UHFFFAOYSA-N
MW346.84 g/mol
LogP2.78
Rot. Bonds3

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide (PubChem CID 50962270) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide
PubChem CID50962270
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESO=C(NCc1sc2ccccc2c1Cl)c1cc2n(n1)CCNC2
InChIInChI=1S/C16H15ClN4OS/c17-15-11-3-1-2-4-13(11)23-14(15)9-19-16(22)12-7-10-8-18-5-6-21(10)20-12/h1-4,7,18H,5-6,8-9H2,(H,19,22)
InChIKeyPATUERJANDWJJB-UHFFFAOYSA-N
XLogP2.78
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide (CID 50962270) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide is O=C(NCc1sc2ccccc2c1Cl)c1cc2n(n1)CCNC2.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The InChIKey is PATUERJANDWJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c17-15-11-3-1-2-4-13(11)23-14(15)9-19-16(22)12-7-10-8-18-5-6-21(10)20-12/h1-4,7,18H,5-6,8-9H2,(H,19,22).
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide has a molecular weight of 346.84 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide is sourced from PubChem (CID 50962270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).