(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide

C20H28N4O2 — CID 167987924

IUPAC(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCc1c([C@H]2CN(Cc3ccccc3OC(C)C)C[C@@H]2C(N)=O)cnn1C
InChIInChI=1S/C20H28N4O2/c1-13(2)26-19-8-6-5-7-15(19)10-24-11-17(18(12-24)20(21)25)16-9-22-23(4)14(16)3/h5-9,13,17-18H,10-12H2,1-4H3,(H2,21,25)/t17-,18+/m1/s1
InChIKeyLFTUHKJCYFQTEY-MSOLQXFVSA-N
MW356.47 g/mol
LogP2.22
Rot. Bonds6

About (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide

(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 167987924) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID167987924
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCc1c([C@H]2CN(Cc3ccccc3OC(C)C)C[C@@H]2C(N)=O)cnn1C
InChIInChI=1S/C20H28N4O2/c1-13(2)26-19-8-6-5-7-15(19)10-24-11-17(18(12-24)20(21)25)16-9-22-23(4)14(16)3/h5-9,13,17-18H,10-12H2,1-4H3,(H2,21,25)/t17-,18+/m1/s1
InChIKeyLFTUHKJCYFQTEY-MSOLQXFVSA-N
XLogP2.22
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide (CID 167987924) is (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide is Cc1c([C@H]2CN(Cc3ccccc3OC(C)C)C[C@@H]2C(N)=O)cnn1C.
What is the InChIKey of (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is LFTUHKJCYFQTEY-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-13(2)26-19-8-6-5-7-15(19)10-24-11-17(18(12-24)20(21)25)16-9-22-23(4)14(16)3/h5-9,13,17-18H,10-12H2,1-4H3,(H2,21,25)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 167987924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).