2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H17ClN10O2 — CID 118002672

IUPAC2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1Cc1nn[nH]n1
InChIInChI=1S/C20H17ClN10O2/c1-10(24-19(32)16-17(22)27-31-7-3-6-23-18(16)31)13-8-11-4-2-5-12(21)15(11)20(33)30(13)9-14-25-28-29-26-14/h2-8,10H,9H2,1H3,(H2,22,27)(H,24,32)(H,25,26,28,29)/t10-/m0/s1
InChIKeyYQFWLRYKQPJCRZ-JTQLQIEISA-N
MW464.88 g/mol
LogP1.33
Rot. Bonds5

About 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002672) has the molecular formula C20H17ClN10O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002672
Molecular FormulaC20H17ClN10O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1Cc1nn[nH]n1
InChIInChI=1S/C20H17ClN10O2/c1-10(24-19(32)16-17(22)27-31-7-3-6-23-18(16)31)13-8-11-4-2-5-12(21)15(11)20(33)30(13)9-14-25-28-29-26-14/h2-8,10H,9H2,1H3,(H2,22,27)(H,24,32)(H,25,26,28,29)/t10-/m0/s1
InChIKeyYQFWLRYKQPJCRZ-JTQLQIEISA-N
XLogP1.33
TPSA161.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002672) is 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1Cc1nn[nH]n1.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YQFWLRYKQPJCRZ-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17ClN10O2/c1-10(24-19(32)16-17(22)27-31-7-3-6-23-18(16)31)13-8-11-4-2-5-12(21)15(11)20(33)30(13)9-14-25-28-29-26-14/h2-8,10H,9H2,1H3,(H2,22,27)(H,24,32)(H,25,26,28,29)/t10-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 464.88 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2H-tetrazol-5-ylmethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).