5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide

C28H27N5O2 — CID 112827858

IUPAC5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(-c2ccccc2)c1C1CC1)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C28H27N5O2/c1-19(20-14-16-23(17-15-20)32-28(35)31-22-8-4-2-5-9-22)30-27(34)25-18-29-33(26(25)21-12-13-21)24-10-6-3-7-11-24/h2-11,14-19,21H,12-13H2,1H3,(H,30,34)(H2,31,32,35)
InChIKeyMTWWEIMWEJDKMW-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.88
Rot. Bonds7

About 5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide

5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide (PubChem CID 112827858) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide
PubChem CID112827858
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(-c2ccccc2)c1C1CC1)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C28H27N5O2/c1-19(20-14-16-23(17-15-20)32-28(35)31-22-8-4-2-5-9-22)30-27(34)25-18-29-33(26(25)21-12-13-21)24-10-6-3-7-11-24/h2-11,14-19,21H,12-13H2,1H3,(H,30,34)(H2,31,32,35)
InChIKeyMTWWEIMWEJDKMW-UHFFFAOYSA-N
XLogP5.88
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide (CID 112827858) is 5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide is CC(NC(=O)c1cnn(-c2ccccc2)c1C1CC1)c1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide?
The InChIKey is MTWWEIMWEJDKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-19(20-14-16-23(17-15-20)32-28(35)31-22-8-4-2-5-9-22)30-27(34)25-18-29-33(26(25)21-12-13-21)24-10-6-3-7-11-24/h2-11,14-19,21H,12-13H2,1H3,(H,30,34)(H2,31,32,35).
What are the key properties of 5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide?
5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-phenyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 112827858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).