3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

C22H21ClN6O3 — CID 137130115

IUPAC3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCOc1ccc(Cl)c(Nc2c/c(=N\CC3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c1
InChIInChI=1S/C22H21ClN6O3/c1-32-15-4-5-16(23)17(8-15)26-18-9-19(24-10-12-2-3-12)29-21(27-18)14(11-25-29)6-13-7-20(30)28-22(13)31/h4-9,11-12,26,28,30-31H,2-3,10H2,1H3/b14-6?,24-19+
InChIKeyQZXDCFRHNZKTQV-YDNLSSJBSA-N
MW452.90 g/mol
LogP2.73
Rot. Bonds6

About 3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137130115) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is 3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137130115
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCOc1ccc(Cl)c(Nc2c/c(=N\CC3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c1
InChIInChI=1S/C22H21ClN6O3/c1-32-15-4-5-16(23)17(8-15)26-18-9-19(24-10-12-2-3-12)29-21(27-18)14(11-25-29)6-13-7-20(30)28-22(13)31/h4-9,11-12,26,28,30-31H,2-3,10H2,1H3/b14-6?,24-19+
InChIKeyQZXDCFRHNZKTQV-YDNLSSJBSA-N
XLogP2.73
TPSA120.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137130115) is 3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is COc1ccc(Cl)c(Nc2c/c(=N\CC3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c1.
What is the InChIKey of 3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is QZXDCFRHNZKTQV-YDNLSSJBSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c1-32-15-4-5-16(23)17(8-15)26-18-9-19(24-10-12-2-3-12)29-21(27-18)14(11-25-29)6-13-7-20(30)28-22(13)31/h4-9,11-12,26,28,30-31H,2-3,10H2,1H3/b14-6?,24-19+.
What are the key properties of 3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 452.90 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137130115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).