N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C20H25N5O2 — CID 39436447

IUPACN-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cnn(C)c2-n2cccc2)N(C)C)cc1
InChIInChI=1S/C20H25N5O2/c1-23(2)18(15-7-9-16(27-4)10-8-15)14-21-19(26)17-13-22-24(3)20(17)25-11-5-6-12-25/h5-13,18H,14H2,1-4H3,(H,21,26)/t18-/m1/s1
InChIKeyRRBFNMKDMRDNQT-GOSISDBHSA-N
MW367.45 g/mol
LogP2.25
Rot. Bonds7

About N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 39436447) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID39436447
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC NameN-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cnn(C)c2-n2cccc2)N(C)C)cc1
InChIInChI=1S/C20H25N5O2/c1-23(2)18(15-7-9-16(27-4)10-8-15)14-21-19(26)17-13-22-24(3)20(17)25-11-5-6-12-25/h5-13,18H,14H2,1-4H3,(H,21,26)/t18-/m1/s1
InChIKeyRRBFNMKDMRDNQT-GOSISDBHSA-N
XLogP2.25
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-hydroxybenzamide
CID 3951994
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 84555569
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-hydroxynaphthalene-2-carboxamide
CID 2121688
1-methyl-N-[(4-phenoxyphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 60618949
2,3-dichloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide
CID 4882899
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 45001824
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1,3-diphenylpyrazole-4-carboxamide
CID 2475115
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 51052754
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dimethylbenzamide
CID 7987402
5-chloro-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methoxybenzamide
CID 9267207
N-(3-butoxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38028641
1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide
CID 40815406

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 39436447) is N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is COc1ccc([C@@H](CNC(=O)c2cnn(C)c2-n2cccc2)N(C)C)cc1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is RRBFNMKDMRDNQT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-23(2)18(15-7-9-16(27-4)10-8-15)14-21-19(26)17-13-22-24(3)20(17)25-11-5-6-12-25/h5-13,18H,14H2,1-4H3,(H,21,26)/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 39436447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).