2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

C28H25Cl2N5 — CID 4606190

IUPAC2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Cl)cc3Cl)nc1-c1ccccc1)CCCCCC2
InChIInChI=1S/C28H25Cl2N5/c29-20-13-12-19(24(30)14-20)16-35-17-23(27(34-35)18-8-4-3-5-9-18)26-21-10-6-1-2-7-11-25(21)33-28(32)22(26)15-31/h3-5,8-9,12-14,17H,1-2,6-7,10-11,16H2,(H2,32,33)
InChIKeySILNUZXUQBRURB-UHFFFAOYSA-N
MW502.45 g/mol
LogP7.08
Rot. Bonds4

About 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (PubChem CID 4606190) has the molecular formula C28H25Cl2N5 and a molecular weight of 502.45 g/mol. Its IUPAC name is 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
PubChem CID4606190
Molecular FormulaC28H25Cl2N5
Molecular Weight502.45 g/mol
Exact Mass501.15
IUPAC Name2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Cl)cc3Cl)nc1-c1ccccc1)CCCCCC2
InChIInChI=1S/C28H25Cl2N5/c29-20-13-12-19(24(30)14-20)16-35-17-23(27(34-35)18-8-4-3-5-9-18)26-21-10-6-1-2-7-11-25(21)33-28(32)22(26)15-31/h3-5,8-9,12-14,17H,1-2,6-7,10-11,16H2,(H2,32,33)
InChIKeySILNUZXUQBRURB-UHFFFAOYSA-N
XLogP7.08
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (CID 4606190) is 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Cl)cc3Cl)nc1-c1ccccc1)CCCCCC2.
What is the InChIKey of 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The InChIKey is SILNUZXUQBRURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5/c29-20-13-12-19(24(30)14-20)16-35-17-23(27(34-35)18-8-4-3-5-9-18)26-21-10-6-1-2-7-11-25(21)33-28(32)22(26)15-31/h3-5,8-9,12-14,17H,1-2,6-7,10-11,16H2,(H2,32,33).
What are the key properties of 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile has a molecular weight of 502.45 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 4606190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).