1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile

C27H25FN4O — CID 174490235

IUPAC1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(n2ncc(CN3CCOCC3)c2-c2ccccc2F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C27H25FN4O/c28-25-9-5-4-8-24(25)26-23(19-31-14-16-33-17-15-31)18-30-32(26)27(20-29)12-10-22(11-13-27)21-6-2-1-3-7-21/h1-12,18H,13-17,19H2
InChIKeyGUHVWAVZCSCGNO-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.78
Rot. Bonds5

About 1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile

1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 174490235) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID174490235
Molecular FormulaC27H25FN4O
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(n2ncc(CN3CCOCC3)c2-c2ccccc2F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C27H25FN4O/c28-25-9-5-4-8-24(25)26-23(19-31-14-16-33-17-15-31)18-30-32(26)27(20-29)12-10-22(11-13-27)21-6-2-1-3-7-21/h1-12,18H,13-17,19H2
InChIKeyGUHVWAVZCSCGNO-UHFFFAOYSA-N
XLogP4.78
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile (CID 174490235) is 1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile is N#CC1(n2ncc(CN3CCOCC3)c2-c2ccccc2F)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is GUHVWAVZCSCGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O/c28-25-9-5-4-8-24(25)26-23(19-31-14-16-33-17-15-31)18-30-32(26)27(20-29)12-10-22(11-13-27)21-6-2-1-3-7-21/h1-12,18H,13-17,19H2.
What are the key properties of 1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile?
1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 440.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 174490235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).