(3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone

C23H26N6O2 — CID 92599438

IUPAC(3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@@H]2c2[nH]ncc2-c2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C23H26N6O2/c1-31-17-7-4-6-16(14-17)22(30)29-13-5-8-20(29)21-18(15-25-27-21)19-9-10-24-23(26-19)28-11-2-3-12-28/h4,6-7,9-10,14-15,20H,2-3,5,8,11-13H2,1H3,(H,25,27)/t20-/m1/s1
InChIKeyNMVNTZVPBUKXJR-HXUWFJFHSA-N
MW418.50 g/mol
LogP3.45
Rot. Bonds5

About (3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone

(3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 92599438) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
PubChem CID92599438
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name(3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@@H]2c2[nH]ncc2-c2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C23H26N6O2/c1-31-17-7-4-6-16(14-17)22(30)29-13-5-8-20(29)21-18(15-25-27-21)19-9-10-24-23(26-19)28-11-2-3-12-28/h4,6-7,9-10,14-15,20H,2-3,5,8,11-13H2,1H3,(H,25,27)/t20-/m1/s1
InChIKeyNMVNTZVPBUKXJR-HXUWFJFHSA-N
XLogP3.45
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methoxyphenyl)-[2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 110236146
3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 110236140
(3-methoxyphenyl)-[2-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 91913590
2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 110268780
1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 92550783
(3-fluorophenyl)-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 92568441
2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92565994
[(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone
CID 124818475
[3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 132780299
(2,6-dimethoxyphenyl)-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 110224881
(2,5-dimethoxyphenyl)-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110218061
[2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149596

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone (CID 92599438) is (3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone is COc1cccc(C(=O)N2CCC[C@@H]2c2[nH]ncc2-c2ccnc(N3CCCC3)n2)c1.
What is the InChIKey of (3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is NMVNTZVPBUKXJR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-31-17-7-4-6-16(14-17)22(30)29-13-5-8-20(29)21-18(15-25-27-21)19-9-10-24-23(26-19)28-11-2-3-12-28/h4,6-7,9-10,14-15,20H,2-3,5,8,11-13H2,1H3,(H,25,27)/t20-/m1/s1.
What are the key properties of (3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone?
(3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 418.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92599438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).