5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile

C19H15ClN4 — CID 146522286

IUPAC5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile
SMILESCC(C)c1c(C#N)c2cc3[nH]ncc3cc2n1-c1cccc(Cl)c1
InChIInChI=1S/C19H15ClN4/c1-11(2)19-16(9-21)15-8-17-12(10-22-23-17)6-18(15)24(19)14-5-3-4-13(20)7-14/h3-8,10-11H,1-2H3,(H,22,23)
InChIKeyUSIFVHAQMLKKFU-UHFFFAOYSA-N
MW334.81 g/mol
LogP5.16
Rot. Bonds2

About 5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile

5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile (PubChem CID 146522286) has the molecular formula C19H15ClN4 and a molecular weight of 334.81 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile
PubChem CID146522286
Molecular FormulaC19H15ClN4
Molecular Weight334.81 g/mol
Exact Mass334.10
IUPAC Name5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile
SMILESCC(C)c1c(C#N)c2cc3[nH]ncc3cc2n1-c1cccc(Cl)c1
InChIInChI=1S/C19H15ClN4/c1-11(2)19-16(9-21)15-8-17-12(10-22-23-17)6-18(15)24(19)14-5-3-4-13(20)7-14/h3-8,10-11H,1-2H3,(H,22,23)
InChIKeyUSIFVHAQMLKKFU-UHFFFAOYSA-N
XLogP5.16
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.81
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile?
The IUPAC name of 5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile (CID 146522286) is 5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile.
What is the SMILES notation for 5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile?
The canonical SMILES for 5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile is CC(C)c1c(C#N)c2cc3[nH]ncc3cc2n1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile?
The InChIKey is USIFVHAQMLKKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4/c1-11(2)19-16(9-21)15-8-17-12(10-22-23-17)6-18(15)24(19)14-5-3-4-13(20)7-14/h3-8,10-11H,1-2H3,(H,22,23).
What are the key properties of 5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile?
5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile has a molecular weight of 334.81 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carbonitrile is sourced from PubChem (CID 146522286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).