N-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

C27H32N4O3S — CID 46272553

IUPACN-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCOc1ccccc1CN1C(=O)c2cc(-c3cccs3)nn2CC1(C)C(=O)NC1CCCCCC1
InChIInChI=1S/C27H32N4O3S/c1-27(26(33)28-20-11-5-3-4-6-12-20)18-31-22(16-21(29-31)24-14-9-15-35-24)25(32)30(27)17-19-10-7-8-13-23(19)34-2/h7-10,13-16,20H,3-6,11-12,17-18H2,1-2H3,(H,28,33)
InChIKeyJHLRUKAIHMQSHF-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.87
Rot. Bonds6

About N-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

N-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 46272553) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
PubChem CID46272553
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCOc1ccccc1CN1C(=O)c2cc(-c3cccs3)nn2CC1(C)C(=O)NC1CCCCCC1
InChIInChI=1S/C27H32N4O3S/c1-27(26(33)28-20-11-5-3-4-6-12-20)18-31-22(16-21(29-31)24-14-9-15-35-24)25(32)30(27)17-19-10-7-8-13-23(19)34-2/h7-10,13-16,20H,3-6,11-12,17-18H2,1-2H3,(H,28,33)
InChIKeyJHLRUKAIHMQSHF-UHFFFAOYSA-N
XLogP4.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The IUPAC name of N-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 46272553) is N-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.
What is the SMILES notation for N-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The canonical SMILES for N-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is COc1ccccc1CN1C(=O)c2cc(-c3cccs3)nn2CC1(C)C(=O)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The InChIKey is JHLRUKAIHMQSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-27(26(33)28-20-11-5-3-4-6-12-20)18-31-22(16-21(29-31)24-14-9-15-35-24)25(32)30(27)17-19-10-7-8-13-23(19)34-2/h7-10,13-16,20H,3-6,11-12,17-18H2,1-2H3,(H,28,33).
What are the key properties of N-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
N-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 46272553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).