3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

C19H18N6O2S — CID 137018899

IUPAC3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(NCc4ccsc4)nc23)c(O)[nH]1
InChIInChI=1S/C19H18N6O2S/c26-17-6-12(19(27)24-17)5-13-9-21-25-16(22-14-1-2-14)7-15(23-18(13)25)20-8-11-3-4-28-10-11/h3-7,9-10,14,20,24,26-27H,1-2,8H2/b13-5?,22-16+
InChIKeyRDIHOCVRJFWTBJ-QDIZXMFFSA-N
MW394.46 g/mol
LogP1.75
Rot. Bonds5

About 3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137018899) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137018899
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(NCc4ccsc4)nc23)c(O)[nH]1
InChIInChI=1S/C19H18N6O2S/c26-17-6-12(19(27)24-17)5-13-9-21-25-16(22-14-1-2-14)7-15(23-18(13)25)20-8-11-3-4-28-10-11/h3-7,9-10,14,20,24,26-27H,1-2,8H2/b13-5?,22-16+
InChIKeyRDIHOCVRJFWTBJ-QDIZXMFFSA-N
XLogP1.75
TPSA110.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137153799
3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137071396
3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137117454
3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile
CID 137091630
4-[[7-cyclopropylimino-5-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137024765
3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137158909
4-[(E)-[7-cyclopropylimino-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137314355
3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137083715
4-[(E)-[7-cyclopropylimino-5-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137314451
4-[[7-cyclopropylimino-5-[[2-(1H-pyrazol-4-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 173491892
3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137101539
3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137131801

Frequently Asked Questions

What is the IUPAC name of 3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137018899) is 3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/C4CC4)cc(NCc4ccsc4)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is RDIHOCVRJFWTBJ-QDIZXMFFSA-N. The full InChI is InChI=1S/C19H18N6O2S/c26-17-6-12(19(27)24-17)5-13-9-21-25-16(22-14-1-2-14)7-15(23-18(13)25)20-8-11-3-4-28-10-11/h3-7,9-10,14,20,24,26-27H,1-2,8H2/b13-5?,22-16+.
What are the key properties of 3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 394.46 g/mol, XLogP of 1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137018899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).