N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide

C22H23ClN4O3 — CID 99741524

IUPACN-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)c1OC
InChIInChI=1S/C22H23ClN4O3/c1-29-19-5-3-4-17(21(19)30-2)22(28)24-16-10-11-27(13-16)20-12-18(25-26-20)14-6-8-15(23)9-7-14/h3-9,12,16H,10-11,13H2,1-2H3,(H,24,28)(H,25,26)/t16-/m0/s1
InChIKeyOPWGLFOZTAUDMB-INIZCTEOSA-N
MW426.90 g/mol
LogP3.76
Rot. Bonds6

About N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide

N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide (PubChem CID 99741524) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide
PubChem CID99741524
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC NameN-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)c1OC
InChIInChI=1S/C22H23ClN4O3/c1-29-19-5-3-4-17(21(19)30-2)22(28)24-16-10-11-27(13-16)20-12-18(25-26-20)14-6-8-15(23)9-7-14/h3-9,12,16H,10-11,13H2,1-2H3,(H,24,28)(H,25,26)/t16-/m0/s1
InChIKeyOPWGLFOZTAUDMB-INIZCTEOSA-N
XLogP3.76
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91888020
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide
CID 91888027
3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide
CID 99741627
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-(dimethylamino)benzamide
CID 99741295
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 99741299
2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 91888099
N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91904890
3-chloro-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741552
4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99744827
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 91887630
4-acetamido-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 91888039
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide
CID 99741527

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide (CID 99741524) is N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)c1OC.
What is the InChIKey of N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide?
The InChIKey is OPWGLFOZTAUDMB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-29-19-5-3-4-17(21(19)30-2)22(28)24-16-10-11-27(13-16)20-12-18(25-26-20)14-6-8-15(23)9-7-14/h3-9,12,16H,10-11,13H2,1-2H3,(H,24,28)(H,25,26)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide?
N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide has a molecular weight of 426.90 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 99741524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).