N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C37H32ClN9O2S — CID 166352875

IUPACN-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5cccc(C(=O)NC(C)c6ccc(-c7scnc7C)cc6Cl)c5)nn4)cc3)c2n1
InChIInChI=1S/C37H32ClN9O2S/c1-21-14-22(2)47-35(41-21)31(17-40-47)37(49)43-29-11-8-26(9-12-29)33-19-46(45-44-33)18-25-6-5-7-28(15-25)36(48)42-23(3)30-13-10-27(16-32(30)38)34-24(4)39-20-50-34/h5-17,19-20,23H,18H2,1-4H3,(H,42,48)(H,43,49)
InChIKeyLVEUASKVLFXFFU-UHFFFAOYSA-N
MW702.24 g/mol
LogP7.48
Rot. Bonds9

About N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166352875) has the molecular formula C37H32ClN9O2S and a molecular weight of 702.24 g/mol. Its IUPAC name is N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166352875
Molecular FormulaC37H32ClN9O2S
Molecular Weight702.24 g/mol
Exact Mass701.21
IUPAC NameN-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5cccc(C(=O)NC(C)c6ccc(-c7scnc7C)cc6Cl)c5)nn4)cc3)c2n1
InChIInChI=1S/C37H32ClN9O2S/c1-21-14-22(2)47-35(41-21)31(17-40-47)37(49)43-29-11-8-26(9-12-29)33-19-46(45-44-33)18-25-6-5-7-28(15-25)36(48)42-23(3)30-13-10-27(16-32(30)38)34-24(4)39-20-50-34/h5-17,19-20,23H,18H2,1-4H3,(H,42,48)(H,43,49)
InChIKeyLVEUASKVLFXFFU-UHFFFAOYSA-N
XLogP7.48
TPSA131.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.24
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166352875) is N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5cccc(C(=O)NC(C)c6ccc(-c7scnc7C)cc6Cl)c5)nn4)cc3)c2n1.
What is the InChIKey of N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LVEUASKVLFXFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClN9O2S/c1-21-14-22(2)47-35(41-21)31(17-40-47)37(49)43-29-11-8-26(9-12-29)33-19-46(45-44-33)18-25-6-5-7-28(15-25)36(48)42-23(3)30-13-10-27(16-32(30)38)34-24(4)39-20-50-34/h5-17,19-20,23H,18H2,1-4H3,(H,42,48)(H,43,49).
What are the key properties of N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 702.24 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[3-[1-[2-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166352875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).