6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C6HClIN5 — CID 156805665

IUPAC6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(Cl)nc2n[nH]c(I)c12
InChIInChI=1S/C6HClIN5/c7-6-10-2(1-9)3-4(8)12-13-5(3)11-6/h(H,10,11,12,13)
InChIKeyMBDHXBRYUHCNTQ-UHFFFAOYSA-N
MW305.47 g/mol
LogP1.48
Rot. Bonds

About 6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 156805665) has the molecular formula C6HClIN5 and a molecular weight of 305.47 g/mol. Its IUPAC name is 6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID156805665
Molecular FormulaC6HClIN5
Molecular Weight305.47 g/mol
Exact Mass304.90
IUPAC Name6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(Cl)nc2n[nH]c(I)c12
InChIInChI=1S/C6HClIN5/c7-6-10-2(1-9)3-4(8)12-13-5(3)11-6/h(H,10,11,12,13)
InChIKeyMBDHXBRYUHCNTQ-UHFFFAOYSA-N
XLogP1.48
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4,6-dichloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
CID 52987827
2,5-dichloroquinazoline-4-carbonitrile
CID 134263880
6-chloro-3-iodo-4-methoxy-2H-pyrazolo[3,4-b]pyridine
CID 151706470
5-chloro-1H-1,2,4-triazole-3-carbonitrile
CID 70458529
6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 115042324
tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate
CID 166070588
5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
CID 123135383
3,6-diamino-4-[4-(3,6-diamino-5-cyano-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 162650950
2,5-dichloro-6-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimidine-4-carbonitrile
CID 88839179
6-(2-aminoethylamino)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166660934
6-bromo-4-iodo-1H-indazole-3-carbonitrile
CID 24728127
3,4,5,6-tetrachloropyridine-2-carbonitrile
CID 141345304

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 156805665) is 6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1nc(Cl)nc2n[nH]c(I)c12.
What is the InChIKey of 6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is MBDHXBRYUHCNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HClIN5/c7-6-10-2(1-9)3-4(8)12-13-5(3)11-6/h(H,10,11,12,13).
What are the key properties of 6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 305.47 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 156805665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).