3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol

C14H13N5O2S — CID 146253438

IUPAC3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol
SMILESNc1nc2cc(-n3cccn3)sc2c2oc(CCCO)nc12
InChIInChI=1S/C14H13N5O2S/c15-14-11-12(21-9(18-11)3-1-6-20)13-8(17-14)7-10(22-13)19-5-2-4-16-19/h2,4-5,7,20H,1,3,6H2,(H2,15,17)
InChIKeyPERZIHLHQUMANI-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.13
Rot. Bonds4

About 3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol

3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol (PubChem CID 146253438) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol.

Molecular Properties

Compound Name3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol
PubChem CID146253438
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol
SMILESNc1nc2cc(-n3cccn3)sc2c2oc(CCCO)nc12
InChIInChI=1S/C14H13N5O2S/c15-14-11-12(21-9(18-11)3-1-6-20)13-8(17-14)7-10(22-13)19-5-2-4-16-19/h2,4-5,7,20H,1,3,6H2,(H2,15,17)
InChIKeyPERZIHLHQUMANI-UHFFFAOYSA-N
XLogP2.13
TPSA102.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-4-[3-[(6-methyl-2-pyridinyl)oxy]propyl]-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 146253526
3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 146253527
3-[(2-amino-3-methanimidoyl-7-pyrazol-1-ylquinolin-4-yl)amino]propan-1-ol
CID 170385422
3-(3-bromo-4-pyrazol-1-ylphenyl)propan-1-ol
CID 117451056
2-[(4-hydrazinyl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]ethanol
CID 80932632
3-(4-amino-7,8-dichloro-3H-imidazo[4,5-c]quinolin-2-yl)propan-1-ol
CID 138607476
(2R,3R,5R)-2-(6-amino-2-pyrazol-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3-diol
CID 173133345
4-hydroxy-N-(2-pyrazol-1-ylphenyl)butanamide
CID 79200496
3-[4-amino-7-(trifluoromethyl)-3H-imidazo[4,5-c]quinolin-2-yl]propan-1-ol
CID 138607527
(2-methoxy-4-pyrazol-1-yl-1,3-thiazol-5-yl)methanol
CID 130580255
6-pyrazol-1-yl-1,3-benzothiazol-2-amine
CID 82393654
2-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 80778918

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol?
The IUPAC name of 3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol (CID 146253438) is 3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol.
What is the SMILES notation for 3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol?
The canonical SMILES for 3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol is Nc1nc2cc(-n3cccn3)sc2c2oc(CCCO)nc12.
What is the InChIKey of 3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol?
The InChIKey is PERZIHLHQUMANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c15-14-11-12(21-9(18-11)3-1-6-20)13-8(17-14)7-10(22-13)19-5-2-4-16-19/h2,4-5,7,20H,1,3,6H2,(H2,15,17).
What are the key properties of 3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol?
3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol has a molecular weight of 315.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol is sourced from PubChem (CID 146253438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).