5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C18H15ClN6OS — CID 46479460

IUPAC5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCn1c(SCc2cc(=O)n3[nH]cc(C#N)c3n2)nc2cc(Cl)ccc21
InChIInChI=1S/C18H15ClN6OS/c1-2-5-24-15-4-3-12(19)6-14(15)23-18(24)27-10-13-7-16(26)25-17(22-13)11(8-20)9-21-25/h3-4,6-7,9,21H,2,5,10H2,1H3
InChIKeyITQBIPROHAWVCF-UHFFFAOYSA-N
MW398.88 g/mol
LogP3.60
Rot. Bonds5

About 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 46479460) has the molecular formula C18H15ClN6OS and a molecular weight of 398.88 g/mol. Its IUPAC name is 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID46479460
Molecular FormulaC18H15ClN6OS
Molecular Weight398.88 g/mol
Exact Mass398.07
IUPAC Name5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCn1c(SCc2cc(=O)n3[nH]cc(C#N)c3n2)nc2cc(Cl)ccc21
InChIInChI=1S/C18H15ClN6OS/c1-2-5-24-15-4-3-12(19)6-14(15)23-18(24)27-10-13-7-16(26)25-17(22-13)11(8-20)9-21-25/h3-4,6-7,9,21H,2,5,10H2,1H3
InChIKeyITQBIPROHAWVCF-UHFFFAOYSA-N
XLogP3.60
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 46479419
5-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 55727647
5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 46479318
N-[4-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 33325060
4-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 112785367
3-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylbenzamide
CID 55989182
2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 7829532
5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167855187
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-cyanophenyl)acetamide
CID 7359666
4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile
CID 74596064
(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate
CID 167743320
5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167914588

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 46479460) is 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCCn1c(SCc2cc(=O)n3[nH]cc(C#N)c3n2)nc2cc(Cl)ccc21.
What is the InChIKey of 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is ITQBIPROHAWVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6OS/c1-2-5-24-15-4-3-12(19)6-14(15)23-18(24)27-10-13-7-16(26)25-17(22-13)11(8-20)9-21-25/h3-4,6-7,9,21H,2,5,10H2,1H3.
What are the key properties of 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 398.88 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 46479460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).