3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide

C19H27N5O3 — CID 118787317

IUPAC3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(Cn2nc(C)cc2NC(=O)N2CCC(CN)C2)cc1OC
InChIInChI=1S/C19H27N5O3/c1-13-8-18(21-19(25)23-7-6-15(10-20)11-23)24(22-13)12-14-4-5-16(26-2)17(9-14)27-3/h4-5,8-9,15H,6-7,10-12,20H2,1-3H3,(H,21,25)
InChIKeyCEDIJUIMNRQIHC-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.07
Rot. Bonds6

About 3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide

3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide (PubChem CID 118787317) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide
PubChem CID118787317
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(Cn2nc(C)cc2NC(=O)N2CCC(CN)C2)cc1OC
InChIInChI=1S/C19H27N5O3/c1-13-8-18(21-19(25)23-7-6-15(10-20)11-23)24(22-13)12-14-4-5-16(26-2)17(9-14)27-3/h4-5,8-9,15H,6-7,10-12,20H2,1-3H3,(H,21,25)
InChIKeyCEDIJUIMNRQIHC-UHFFFAOYSA-N
XLogP2.07
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]oxolane-3-carboxamide
CID 155910818
1-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075426
(3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide
CID 118791693
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
1-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
CID 72907266
4-(hydroxymethyl)-N-[5-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 111859405
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119485177
N-(2,4-dimethoxyphenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carboxamide
CID 90495545
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 38151892
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methanone;hydrochloride
CID 119486917

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide (CID 118787317) is 3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide is COc1ccc(Cn2nc(C)cc2NC(=O)N2CCC(CN)C2)cc1OC.
What is the InChIKey of 3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is CEDIJUIMNRQIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-13-8-18(21-19(25)23-7-6-15(10-20)11-23)24(22-13)12-14-4-5-16(26-2)17(9-14)27-3/h4-5,8-9,15H,6-7,10-12,20H2,1-3H3,(H,21,25).
What are the key properties of 3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide?
3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118787317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).