(3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

C16H21F3N4O3 — CID 155862661

IUPAC(3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2C(=O)C[C@H]3[C@H]2CCN3CC2CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c1-16-9-11(7-15-16)18-12-4-5-17(8-10-2-3-10)13(12)6-14(18)19;3-2(4,5)1(6)7/h7,9-10,12-13H,2-6,8H2,1H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeySNSBOVZGTWWMFL-KZCZEQIWSA-N
MW374.36 g/mol
LogP1.64
Rot. Bonds3

About (3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155862661) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is (3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155862661
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name(3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2C(=O)C[C@H]3[C@H]2CCN3CC2CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c1-16-9-11(7-15-16)18-12-4-5-17(8-10-2-3-10)13(12)6-14(18)19;3-2(4,5)1(6)7/h7,9-10,12-13H,2-6,8H2,1H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeySNSBOVZGTWWMFL-KZCZEQIWSA-N
XLogP1.64
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155842990
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155862365
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 171672543
(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)-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
4-[4-(1-methylpyrazol-4-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobutanoic acid
CID 131661146
(3aS,6aR)-1-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97422929
(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
(3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155842216
(3aR,7aR)-1-(oxan-4-ylmethyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824953
(3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386409

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155862661) is (3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3CC2CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is SNSBOVZGTWWMFL-KZCZEQIWSA-N. The full InChI is InChI=1S/C14H20N4O.C2HF3O2/c1-16-9-11(7-15-16)18-12-4-5-17(8-10-2-3-10)13(12)6-14(18)19;3-2(4,5)1(6)7/h7,9-10,12-13H,2-6,8H2,1H3;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of (3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 374.36 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).