3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide

C24H27N5O2 — CID 118663092

IUPAC3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide
SMILESCc1cc(C(=O)NCc2cccc(C(=O)NC[C@H]3CCCN3)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C24H27N5O2/c1-16-10-19(7-8-22(16)20-13-28-29-14-20)24(31)26-12-17-4-2-5-18(11-17)23(30)27-15-21-6-3-9-25-21/h2,4-5,7-8,10-11,13-14,21,25H,3,6,9,12,15H2,1H3,(H,26,31)(H,27,30)(H,28,29)/t21-/m1/s1
InChIKeyUANOWIUKWGKWOC-OAQYLSRUSA-N
MW417.51 g/mol
LogP2.80
Rot. Bonds7

About 3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide

3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide (PubChem CID 118663092) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide
PubChem CID118663092
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide
SMILESCc1cc(C(=O)NCc2cccc(C(=O)NC[C@H]3CCCN3)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C24H27N5O2/c1-16-10-19(7-8-22(16)20-13-28-29-14-20)24(31)26-12-17-4-2-5-18(11-17)23(30)27-15-21-6-3-9-25-21/h2,4-5,7-8,10-11,13-14,21,25H,3,6,9,12,15H2,1H3,(H,26,31)(H,27,30)(H,28,29)/t21-/m1/s1
InChIKeyUANOWIUKWGKWOC-OAQYLSRUSA-N
XLogP2.80
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide?
The IUPAC name of 3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide (CID 118663092) is 3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide is Cc1cc(C(=O)NCc2cccc(C(=O)NC[C@H]3CCCN3)c2)ccc1-c1cn[nH]c1.
What is the InChIKey of 3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide?
The InChIKey is UANOWIUKWGKWOC-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-16-10-19(7-8-22(16)20-13-28-29-14-20)24(31)26-12-17-4-2-5-18(11-17)23(30)27-15-21-6-3-9-25-21/h2,4-5,7-8,10-11,13-14,21,25H,3,6,9,12,15H2,1H3,(H,26,31)(H,27,30)(H,28,29)/t21-/m1/s1.
What are the key properties of 3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide?
3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide has a molecular weight of 417.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1H-pyrazol-4-yl)-N-[[3-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]methyl]benzamide is sourced from PubChem (CID 118663092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).