(7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C22H20ClN7O2 — CID 2112631

IUPAC(7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=C[C@@H](c3c(C)nn(-c4ccccc4)c3Cl)n3nnnc3N2)cc1OC
InChIInChI=1S/C22H20ClN7O2/c1-13-20(21(23)29(26-13)15-7-5-4-6-8-15)17-12-16(24-22-25-27-28-30(17)22)14-9-10-18(31-2)19(11-14)32-3/h4-12,17H,1-3H3,(H,24,25,28)/t17-/m0/s1
InChIKeyGYSCDEYUAYFBOQ-KRWDZBQOSA-N
MW449.90 g/mol
LogP3.89
Rot. Bonds5

About (7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

(7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 2112631) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is (7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID2112631
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name(7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=C[C@@H](c3c(C)nn(-c4ccccc4)c3Cl)n3nnnc3N2)cc1OC
InChIInChI=1S/C22H20ClN7O2/c1-13-20(21(23)29(26-13)15-7-5-4-6-8-15)17-12-16(24-22-25-27-28-30(17)22)14-9-10-18(31-2)19(11-14)32-3/h4-12,17H,1-3H3,(H,24,25,28)/t17-/m0/s1
InChIKeyGYSCDEYUAYFBOQ-KRWDZBQOSA-N
XLogP3.89
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 2112631) is (7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is COc1ccc(C2=C[C@@H](c3c(C)nn(-c4ccccc4)c3Cl)n3nnnc3N2)cc1OC.
What is the InChIKey of (7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is GYSCDEYUAYFBOQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c1-13-20(21(23)29(26-13)15-7-5-4-6-8-15)17-12-16(24-22-25-27-28-30(17)22)14-9-10-18(31-2)19(11-14)32-3/h4-12,17H,1-3H3,(H,24,25,28)/t17-/m0/s1.
What are the key properties of (7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
(7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 449.90 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2112631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).