N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C20H21N5OS — CID 112818880

IUPACN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)c3n[nH]c4c3CCCC4)cc2)n1
InChIInChI=1S/C20H21N5OS/c1-12-11-13(2)22-20(21-12)27-15-9-7-14(8-10-15)23-19(26)18-16-5-3-4-6-17(16)24-25-18/h7-11H,3-6H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyKLJHTQRXGCNPGY-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.10
Rot. Bonds4

About N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 112818880) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID112818880
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)c3n[nH]c4c3CCCC4)cc2)n1
InChIInChI=1S/C20H21N5OS/c1-12-11-13(2)22-20(21-12)27-15-9-7-14(8-10-15)23-19(26)18-16-5-3-4-6-17(16)24-25-18/h7-11H,3-6H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyKLJHTQRXGCNPGY-UHFFFAOYSA-N
XLogP4.10
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 112818880) is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is Cc1cc(C)nc(Sc2ccc(NC(=O)c3n[nH]c4c3CCCC4)cc2)n1.
What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is KLJHTQRXGCNPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-12-11-13(2)22-20(21-12)27-15-9-7-14(8-10-15)23-19(26)18-16-5-3-4-6-17(16)24-25-18/h7-11H,3-6H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 112818880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).