N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide

C29H30N4O — CID 6710997

IUPACN-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCC(NC(=O)c2ccccc2-c2ccccc2)C1
InChIInChI=1S/C29H30N4O/c1-21-28(22(2)33(31-21)25-13-7-4-8-14-25)20-32-18-17-24(19-32)30-29(34)27-16-10-9-15-26(27)23-11-5-3-6-12-23/h3-16,24H,17-20H2,1-2H3,(H,30,34)
InChIKeyQDQTZJBZQNATOY-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.16
Rot. Bonds6

About N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide

N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide (PubChem CID 6710997) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide
PubChem CID6710997
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC NameN-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCC(NC(=O)c2ccccc2-c2ccccc2)C1
InChIInChI=1S/C29H30N4O/c1-21-28(22(2)33(31-21)25-13-7-4-8-14-25)20-32-18-17-24(19-32)30-29(34)27-16-10-9-15-26(27)23-11-5-3-6-12-23/h3-16,24H,17-20H2,1-2H3,(H,30,34)
InChIKeyQDQTZJBZQNATOY-UHFFFAOYSA-N
XLogP5.16
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide?
The IUPAC name of N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide (CID 6710997) is N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide.
What is the SMILES notation for N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide?
The canonical SMILES for N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide is Cc1nn(-c2ccccc2)c(C)c1CN1CCC(NC(=O)c2ccccc2-c2ccccc2)C1.
What is the InChIKey of N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide?
The InChIKey is QDQTZJBZQNATOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-21-28(22(2)33(31-21)25-13-7-4-8-14-25)20-32-18-17-24(19-32)30-29(34)27-16-10-9-15-26(27)23-11-5-3-6-12-23/h3-16,24H,17-20H2,1-2H3,(H,30,34).
What are the key properties of N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide?
N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide has a molecular weight of 450.59 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide is sourced from PubChem (CID 6710997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).