N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide

C20H26N4O — CID 95222106

IUPACN-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide
SMILESCc1cc(CN2CC[C@@H](CNC(=O)C3(c4ccccc4)CC3)C2)n[nH]1
InChIInChI=1S/C20H26N4O/c1-15-11-18(23-22-15)14-24-10-7-16(13-24)12-21-19(25)20(8-9-20)17-5-3-2-4-6-17/h2-6,11,16H,7-10,12-14H2,1H3,(H,21,25)(H,22,23)/t16-/m0/s1
InChIKeyPJQVOAYFPLKPSQ-INIZCTEOSA-N
MW338.46 g/mol
LogP2.39
Rot. Bonds6

About N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide

N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 95222106) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide
PubChem CID95222106
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC NameN-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide
SMILESCc1cc(CN2CC[C@@H](CNC(=O)C3(c4ccccc4)CC3)C2)n[nH]1
InChIInChI=1S/C20H26N4O/c1-15-11-18(23-22-15)14-24-10-7-16(13-24)12-21-19(25)20(8-9-20)17-5-3-2-4-6-17/h2-6,11,16H,7-10,12-14H2,1H3,(H,21,25)(H,22,23)/t16-/m0/s1
InChIKeyPJQVOAYFPLKPSQ-INIZCTEOSA-N
XLogP2.39
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide (CID 95222106) is N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide is Cc1cc(CN2CC[C@@H](CNC(=O)C3(c4ccccc4)CC3)C2)n[nH]1.
What is the InChIKey of N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is PJQVOAYFPLKPSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15-11-18(23-22-15)14-24-10-7-16(13-24)12-21-19(25)20(8-9-20)17-5-3-2-4-6-17/h2-6,11,16H,7-10,12-14H2,1H3,(H,21,25)(H,22,23)/t16-/m0/s1.
What are the key properties of N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide?
N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 95222106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).