4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile

C21H18N8O2 — CID 137128601

IUPAC4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Nc1c/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1
InChIInChI=1S/C21H18N8O2/c1-11-6-12(9-22)2-5-15(11)25-17-8-18(24-14-3-4-14)29-19(27-17)13(10-23-29)7-16-20(30)28-21(31)26-16/h2,5-8,10,14,25,30H,3-4H2,1H3,(H2,26,28,31)/b13-7?,24-18+
InChIKeyKZMYEUUPXSXHPP-RDJGSZKKSA-N
MW414.43 g/mol
LogP0.99
Rot. Bonds4

About 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile

4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile (PubChem CID 137128601) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile
PubChem CID137128601
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Nc1c/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1
InChIInChI=1S/C21H18N8O2/c1-11-6-12(9-22)2-5-15(11)25-17-8-18(24-14-3-4-14)29-19(27-17)13(10-23-29)7-16-20(30)28-21(31)26-16/h2,5-8,10,14,25,30H,3-4H2,1H3,(H2,26,28,31)/b13-7?,24-18+
InChIKeyKZMYEUUPXSXHPP-RDJGSZKKSA-N
XLogP0.99
TPSA147.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(E)-[7-cyclopropylimino-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137304386
4-[(E)-[7-cyclopropylimino-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137292508
4-[[5-[(5-chloro-4-methyl-3-pyridinyl)amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137133235
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-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137303228
4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137303116
4-[(E)-[7-cyclopropylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137314421
ethyl N-[4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
CID 137138582
4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-piperidin-3-ylbenzamide
CID 137292375
N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide
CID 137316483
5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile
CID 137078172
4-[(E)-[7-cyclopropylimino-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137283338

Frequently Asked Questions

What is the IUPAC name of 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile?
The IUPAC name of 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile (CID 137128601) is 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile?
The canonical SMILES for 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Nc1c/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1.
What is the InChIKey of 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile?
The InChIKey is KZMYEUUPXSXHPP-RDJGSZKKSA-N. The full InChI is InChI=1S/C21H18N8O2/c1-11-6-12(9-22)2-5-15(11)25-17-8-18(24-14-3-4-14)29-19(27-17)13(10-23-29)7-16-20(30)28-21(31)26-16/h2,5-8,10,14,25,30H,3-4H2,1H3,(H2,26,28,31)/b13-7?,24-18+.
What are the key properties of 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile?
4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile has a molecular weight of 414.43 g/mol, XLogP of 0.99, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbenzonitrile is sourced from PubChem (CID 137128601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).