(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C16H21N5OS — CID 124814993

IUPAC(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2CC[C@@H]3[C@H]2CCC(=O)N3c2cnn(C)c2)cs1
InChIInChI=1S/C16H21N5OS/c1-11-18-12(10-23-11)8-20-6-5-15-14(20)3-4-16(22)21(15)13-7-17-19(2)9-13/h7,9-10,14-15H,3-6,8H2,1-2H3/t14-,15-/m1/s1
InChIKeyDCKAMZOVRAPMCF-HUUCEWRRSA-N
MW331.45 g/mol
LogP1.95
Rot. Bonds3

About (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 124814993) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID124814993
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2CC[C@@H]3[C@H]2CCC(=O)N3c2cnn(C)c2)cs1
InChIInChI=1S/C16H21N5OS/c1-11-18-12(10-23-11)8-20-6-5-15-14(20)3-4-16(22)21(15)13-7-17-19(2)9-13/h7,9-10,14-15H,3-6,8H2,1-2H3/t14-,15-/m1/s1
InChIKeyDCKAMZOVRAPMCF-HUUCEWRRSA-N
XLogP1.95
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460955
(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460972
(3aR,7aR)-1-methyl-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124815421
(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124817753
(3aS,6aR)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778785
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131645184
(3aS,7aS)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 171697296
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyridin-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379320
(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127021565
(3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155830724
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379312
(3aR,6aS)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124819401

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 124814993) is (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is Cc1nc(CN2CC[C@@H]3[C@H]2CCC(=O)N3c2cnn(C)c2)cs1.
What is the InChIKey of (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is DCKAMZOVRAPMCF-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-11-18-12(10-23-11)8-20-6-5-15-14(20)3-4-16(22)21(15)13-7-17-19(2)9-13/h7,9-10,14-15H,3-6,8H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 331.45 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 124814993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).