(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

C18H27ClN4 — CID 72920842

IUPAC(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)[C@@H]1CN(Cc2nn(C)c3cccc(Cl)c23)C[C@H]1N(C)C
InChIInChI=1S/C18H27ClN4/c1-12(2)13-9-23(11-17(13)21(3)4)10-15-18-14(19)7-6-8-16(18)22(5)20-15/h6-8,12-13,17H,9-11H2,1-5H3/t13-,17+/m0/s1
InChIKeyBAASAWVLAXOBDX-SUMWQHHRSA-N
MW334.90 g/mol
LogP3.24
Rot. Bonds4

About (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (PubChem CID 72920842) has the molecular formula C18H27ClN4 and a molecular weight of 334.90 g/mol. Its IUPAC name is (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
PubChem CID72920842
Molecular FormulaC18H27ClN4
Molecular Weight334.90 g/mol
Exact Mass334.19
IUPAC Name(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)[C@@H]1CN(Cc2nn(C)c3cccc(Cl)c23)C[C@H]1N(C)C
InChIInChI=1S/C18H27ClN4/c1-12(2)13-9-23(11-17(13)21(3)4)10-15-18-14(19)7-6-8-16(18)22(5)20-15/h6-8,12-13,17H,9-11H2,1-5H3/t13-,17+/m0/s1
InChIKeyBAASAWVLAXOBDX-SUMWQHHRSA-N
XLogP3.24
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.90
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
CID 77090552
4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole
CID 70783312
4-chloro-3-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]-1-methylindazole
CID 77085597
4-[(4-chloro-1-methylindazol-3-yl)methyl]piperazine-1-sulfonamide
CID 77078858
[(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 72872412
(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134705191
[(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137342820
(4S,9aR)-8-[(4-chloro-1-methylindazol-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 154821468
(3R,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163314460
1-(4-chloro-1-methylindazol-3-yl)ethanamine
CID 112716436
2-[4-[[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]ethanol
CID 72850855
4-[(3R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136762318

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (CID 72920842) is (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is CC(C)[C@@H]1CN(Cc2nn(C)c3cccc(Cl)c23)C[C@H]1N(C)C.
What is the InChIKey of (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The InChIKey is BAASAWVLAXOBDX-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H27ClN4/c1-12(2)13-9-23(11-17(13)21(3)4)10-15-18-14(19)7-6-8-16(18)22(5)20-15/h6-8,12-13,17H,9-11H2,1-5H3/t13-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine has a molecular weight of 334.90 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 72920842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).