(4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

C16H26N8O — CID 129005623

IUPAC(4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCCCn1nnnc1CN[C@@H]1CC(=O)N(C)[C@H]1c1c(C)nn(C)c1C
InChIInChI=1S/C16H26N8O/c1-6-7-24-13(18-20-21-24)9-17-12-8-14(25)22(4)16(12)15-10(2)19-23(5)11(15)3/h12,16-17H,6-9H2,1-5H3/t12-,16-/m1/s1
InChIKeyNSMCYCSVQHAJBH-MLGOLLRUSA-N
MW346.44 g/mol
LogP0.50
Rot. Bonds6

About (4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

(4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129005623) has the molecular formula C16H26N8O and a molecular weight of 346.44 g/mol. Its IUPAC name is (4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129005623
Molecular FormulaC16H26N8O
Molecular Weight346.44 g/mol
Exact Mass346.22
IUPAC Name(4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCCCn1nnnc1CN[C@@H]1CC(=O)N(C)[C@H]1c1c(C)nn(C)c1C
InChIInChI=1S/C16H26N8O/c1-6-7-24-13(18-20-21-24)9-17-12-8-14(25)22(4)16(12)15-10(2)19-23(5)11(15)3/h12,16-17H,6-9H2,1-5H3/t12-,16-/m1/s1
InChIKeyNSMCYCSVQHAJBH-MLGOLLRUSA-N
XLogP0.50
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128971322
N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide
CID 129005606
(4R,5S)-4-[(5-butyl-1,2,4-oxadiazol-3-yl)methylamino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129005622
(4R,5S)-4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethylamino)-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128998217
(4R,5S)-1-methyl-4-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129339635
(4R,5S)-1-methyl-4-[2-(2H-triazol-4-yl)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
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(4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129338216
(4R,5S)-1-methyl-4-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129338780
(4S,5R)-4-[(6-chloropyrazin-2-yl)amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 136589090
(4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129004495
(4R,5S)-1-methyl-4-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129002337
(4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128967312

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (CID 129005623) is (4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is CCCn1nnnc1CN[C@@H]1CC(=O)N(C)[C@H]1c1c(C)nn(C)c1C.
What is the InChIKey of (4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is NSMCYCSVQHAJBH-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H26N8O/c1-6-7-24-13(18-20-21-24)9-17-12-8-14(25)22(4)16(12)15-10(2)19-23(5)11(15)3/h12,16-17H,6-9H2,1-5H3/t12-,16-/m1/s1.
What are the key properties of (4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
(4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 346.44 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-methyl-4-[(1-propyltetrazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129005623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).