3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile

C21H16ClN7O2 — CID 137091630

IUPAC3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c(Cl)c1
InChIInChI=1S/C21H16ClN7O2/c22-15-5-11(9-23)1-4-16(15)26-17-8-18(25-14-2-3-14)29-20(27-17)13(10-24-29)6-12-7-19(30)28-21(12)31/h1,4-8,10,14,26,28,30-31H,2-3H2/b13-6?,25-18+
InChIKeyYORUCXDZDPKHNG-JEEMOFNISA-N
MW433.86 g/mol
LogP2.35
Rot. Bonds4

About 3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile

3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile (PubChem CID 137091630) has the molecular formula C21H16ClN7O2 and a molecular weight of 433.86 g/mol. Its IUPAC name is 3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile
PubChem CID137091630
Molecular FormulaC21H16ClN7O2
Molecular Weight433.86 g/mol
Exact Mass433.11
IUPAC Name3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c(Cl)c1
InChIInChI=1S/C21H16ClN7O2/c22-15-5-11(9-23)1-4-16(15)26-17-8-18(25-14-2-3-14)29-20(27-17)13(10-24-29)6-12-7-19(30)28-21(12)31/h1,4-8,10,14,26,28,30-31H,2-3H2/b13-6?,25-18+
InChIKeyYORUCXDZDPKHNG-JEEMOFNISA-N
XLogP2.35
TPSA134.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile?
The IUPAC name of 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) is 3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile is N#Cc1ccc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile?
The InChIKey is YORUCXDZDPKHNG-JEEMOFNISA-N. The full InChI is InChI=1S/C21H16ClN7O2/c22-15-5-11(9-23)1-4-16(15)26-17-8-18(25-14-2-3-14)29-20(27-17)13(10-24-29)6-12-7-19(30)28-21(12)31/h1,4-8,10,14,26,28,30-31H,2-3H2/b13-6?,25-18+.
What are the key properties of 3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile?
3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile has a molecular weight of 433.86 g/mol, XLogP of 2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile is sourced from PubChem (CID 137091630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).