4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide

C23H26N4O3 — CID 99741786

IUPAC4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide
SMILESCOc1ccc(-c2cc(N3CC[C@H](NC(=O)c4ccc(OC)cc4C)C3)n[nH]2)cc1
InChIInChI=1S/C23H26N4O3/c1-15-12-19(30-3)8-9-20(15)23(28)24-17-10-11-27(14-17)22-13-21(25-26-22)16-4-6-18(29-2)7-5-16/h4-9,12-13,17H,10-11,14H2,1-3H3,(H,24,28)(H,25,26)/t17-/m0/s1
InChIKeyYKRPNJDBUWDCIG-KRWDZBQOSA-N
MW406.49 g/mol
LogP3.41
Rot. Bonds6

About 4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide

4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 99741786) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide
PubChem CID99741786
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide
SMILESCOc1ccc(-c2cc(N3CC[C@H](NC(=O)c4ccc(OC)cc4C)C3)n[nH]2)cc1
InChIInChI=1S/C23H26N4O3/c1-15-12-19(30-3)8-9-20(15)23(28)24-17-10-11-27(14-17)22-13-21(25-26-22)16-4-6-18(29-2)7-5-16/h4-9,12-13,17H,10-11,14H2,1-3H3,(H,24,28)(H,25,26)/t17-/m0/s1
InChIKeyYKRPNJDBUWDCIG-KRWDZBQOSA-N
XLogP3.41
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide?
The IUPAC name of 4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide (CID 99741786) is 4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for 4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide?
The canonical SMILES for 4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide is COc1ccc(-c2cc(N3CC[C@H](NC(=O)c4ccc(OC)cc4C)C3)n[nH]2)cc1.
What is the InChIKey of 4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide?
The InChIKey is YKRPNJDBUWDCIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-12-19(30-3)8-9-20(15)23(28)24-17-10-11-27(14-17)22-13-21(25-26-22)16-4-6-18(29-2)7-5-16/h4-9,12-13,17H,10-11,14H2,1-3H3,(H,24,28)(H,25,26)/t17-/m0/s1.
What are the key properties of 4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide?
4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide has a molecular weight of 406.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 99741786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).