N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine

C18H31ClN4O3S — CID 9114701

IUPACN-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1CNC[C@@H]1CN(CC(C)C)CCO1
InChIInChI=1S/C18H31ClN4O3S/c1-13(2)10-22-5-6-26-16(11-22)8-20-9-17-14(3)21-23(18(17)19)15-4-7-27(24,25)12-15/h13,15-16,20H,4-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyWHQSTGILLKJOJP-HZPDHXFCSA-N
MW418.99 g/mol
LogP1.65
Rot. Bonds7

About N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine

N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine (PubChem CID 9114701) has the molecular formula C18H31ClN4O3S and a molecular weight of 418.99 g/mol. Its IUPAC name is N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine.

Molecular Properties

Compound NameN-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine
PubChem CID9114701
Molecular FormulaC18H31ClN4O3S
Molecular Weight418.99 g/mol
Exact Mass418.18
IUPAC NameN-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1CNC[C@@H]1CN(CC(C)C)CCO1
InChIInChI=1S/C18H31ClN4O3S/c1-13(2)10-22-5-6-26-16(11-22)8-20-9-17-14(3)21-23(18(17)19)15-4-7-27(24,25)12-15/h13,15-16,20H,4-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyWHQSTGILLKJOJP-HZPDHXFCSA-N
XLogP1.65
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine with MolForge

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Related Compounds

N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine
CID 78809630
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
3-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 65034275
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(2R)-4-cyclopropylmorpholin-2-yl]methanamine
CID 95321556
N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95278942
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2R)-4-ethylmorpholin-2-yl]methanamine
CID 95352400
1-(4-ethylmorpholin-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 78946770
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]prop-2-en-1-amine
CID 43406611
N-[4-[[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylamino]methyl]phenyl]acetamide
CID 9268036
N-[(4-ethylmorpholin-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 79165323
N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]cyclopropanecarboxamide
CID 95168375
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]cyclobutanamine
CID 62416706

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine?
The IUPAC name of N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine (CID 9114701) is N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine.
What is the SMILES notation for N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine?
The canonical SMILES for N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1CNC[C@@H]1CN(CC(C)C)CCO1.
What is the InChIKey of N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine?
The InChIKey is WHQSTGILLKJOJP-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H31ClN4O3S/c1-13(2)10-22-5-6-26-16(11-22)8-20-9-17-14(3)21-23(18(17)19)15-4-7-27(24,25)12-15/h13,15-16,20H,4-12H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine?
N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine has a molecular weight of 418.99 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine is sourced from PubChem (CID 9114701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).