3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

C23H27N5O2 — CID 99741492

IUPAC3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CC[C@H](NC(=O)c4cccc(N(C)C)c4)C3)n[nH]2)cc1
InChIInChI=1S/C23H27N5O2/c1-27(2)19-6-4-5-17(13-19)23(29)24-18-11-12-28(15-18)22-14-21(25-26-22)16-7-9-20(30-3)10-8-16/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,24,29)(H,25,26)/t18-/m0/s1
InChIKeyJXROQPXFQLYHLN-SFHVURJKSA-N
MW405.50 g/mol
LogP3.16
Rot. Bonds6

About 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (PubChem CID 99741492) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
PubChem CID99741492
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CC[C@H](NC(=O)c4cccc(N(C)C)c4)C3)n[nH]2)cc1
InChIInChI=1S/C23H27N5O2/c1-27(2)19-6-4-5-17(13-19)23(29)24-18-11-12-28(15-18)22-14-21(25-26-22)16-7-9-20(30-3)10-8-16/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,24,29)(H,25,26)/t18-/m0/s1
InChIKeyJXROQPXFQLYHLN-SFHVURJKSA-N
XLogP3.16
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (CID 99741492) is 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is COc1ccc(-c2cc(N3CC[C@H](NC(=O)c4cccc(N(C)C)c4)C3)n[nH]2)cc1.
What is the InChIKey of 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is JXROQPXFQLYHLN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-27(2)19-6-4-5-17(13-19)23(29)24-18-11-12-28(15-18)22-14-21(25-26-22)16-7-9-20(30-3)10-8-16/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,24,29)(H,25,26)/t18-/m0/s1.
What are the key properties of 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 405.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 99741492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).