3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane

C20H25ClN4S — CID 144515394

IUPAC3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane
SMILESCC.Clc1cccc(-c2cnn3ccc(NCC4CCSCC4)nc23)c1
InChIInChI=1S/C18H19ClN4S.C2H6/c19-15-3-1-2-14(10-15)16-12-21-23-7-4-17(22-18(16)23)20-11-13-5-8-24-9-6-13;1-2/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,22);1-2H3
InChIKeyVXQHSVZSEKUIKP-UHFFFAOYSA-N
MW388.97 g/mol
LogP5.63
Rot. Bonds4

About 3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane

3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane (PubChem CID 144515394) has the molecular formula C20H25ClN4S and a molecular weight of 388.97 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane
PubChem CID144515394
Molecular FormulaC20H25ClN4S
Molecular Weight388.97 g/mol
Exact Mass388.15
IUPAC Name3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane
SMILESCC.Clc1cccc(-c2cnn3ccc(NCC4CCSCC4)nc23)c1
InChIInChI=1S/C18H19ClN4S.C2H6/c19-15-3-1-2-14(10-15)16-12-21-23-7-4-17(22-18(16)23)20-11-13-5-8-24-9-6-13;1-2/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,22);1-2H3
InChIKeyVXQHSVZSEKUIKP-UHFFFAOYSA-N
XLogP5.63
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.97
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 72545501
4-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol
CID 66598126
3-(3-chlorophenyl)-N-(thian-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 123445436
1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea
CID 58628491
[3-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol
CID 59662425
6-chloro-3-(3-chlorophenyl)imidazo[1,2-b]pyridazine;1-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,3-diamine;cyclohexane-1,3-diamine
CID 157389891
N-[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]-5-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[2-(3-chlorophenyl)-2-oxoethyl]isoindole-1,3-dione
CID 159662953
N-[3-[5-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide
CID 24992595
2-N-propyl-6-N-(thian-4-ylmethyl)pyridine-2,6-diamine
CID 113488450
3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628579
tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate
CID 76842889
N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 143597976

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane?
The IUPAC name of 3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane (CID 144515394) is 3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane?
The canonical SMILES for 3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane is CC.Clc1cccc(-c2cnn3ccc(NCC4CCSCC4)nc23)c1.
What is the InChIKey of 3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane?
The InChIKey is VXQHSVZSEKUIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4S.C2H6/c19-15-3-1-2-14(10-15)16-12-21-23-7-4-17(22-18(16)23)20-11-13-5-8-24-9-6-13;1-2/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,22);1-2H3.
What are the key properties of 3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane?
3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane has a molecular weight of 388.97 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane is sourced from PubChem (CID 144515394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).