(3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol

C15H21ClN4O — CID 77090552

IUPAC(3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
SMILESCN(C)[C@H]1CN(Cc2nn(C)c3cccc(Cl)c23)C[C@@H]1O
InChIInChI=1S/C15H21ClN4O/c1-18(2)13-8-20(9-14(13)21)7-11-15-10(16)5-4-6-12(15)19(3)17-11/h4-6,13-14,21H,7-9H2,1-3H3/t13-,14-/m0/s1
InChIKeySOEQGPSOEFQOJZ-KBPBESRZSA-N
MW308.81 g/mol
LogP1.33
Rot. Bonds3

About (3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol

(3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol (PubChem CID 77090552) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is (3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
PubChem CID77090552
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name(3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
SMILESCN(C)[C@H]1CN(Cc2nn(C)c3cccc(Cl)c23)C[C@@H]1O
InChIInChI=1S/C15H21ClN4O/c1-18(2)13-8-20(9-14(13)21)7-11-15-10(16)5-4-6-12(15)19(3)17-11/h4-6,13-14,21H,7-9H2,1-3H3/t13-,14-/m0/s1
InChIKeySOEQGPSOEFQOJZ-KBPBESRZSA-N
XLogP1.33
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
CID 72920842
4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole
CID 70783312
(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134705191
4-chloro-3-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]-1-methylindazole
CID 77085597
[(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 72872412
(3R,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163314460
4-[(4-chloro-1-methylindazol-3-yl)methyl]piperazine-1-sulfonamide
CID 77078858
[(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
(4S)-8-[(4-chloro-1-methylindazol-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97210187
4-[(3R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136762318
4-chloro-1-methyl-3-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]indazole
CID 95714091

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol (CID 77090552) is (3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol is CN(C)[C@H]1CN(Cc2nn(C)c3cccc(Cl)c23)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol?
The InChIKey is SOEQGPSOEFQOJZ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-18(2)13-8-20(9-14(13)21)7-11-15-10(16)5-4-6-12(15)19(3)17-11/h4-6,13-14,21H,7-9H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol?
(3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol has a molecular weight of 308.81 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol is sourced from PubChem (CID 77090552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).